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CAS 69276-13-7 CH3NH3PbBr3; Perovskite CH3NH3PbBr3 Powder molecular structure lightbox
CAS RN: 69276-13-7

CH3NH3PbBr3; Perovskite CH3NH3PbBr3 Powder

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Batchno.20250110 100mg / 250mg / 1g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: LINC853814
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69276-13-7 / [1-[[3-chloro-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol;bis(2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid);2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid;1-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid;2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid;[1-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]pyrrolidin-2-yl]methanol

Standard CAS: 69276-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69276-13-7
Multi CAS
No
Molecular Formula
C192H206CLN7O22
Molecular Weight
2999.000000
Exact Mass
2998.497159
InChI
InChI=1S/C30H33NO4.C28H31NO.C27H28ClNO.2C27H29NO5.C27H29NO4.C26H27NO2/c1-21-23(12-9-13-25(21)24-10-5-4-6-11-24)16-15-22-18-28(34-2)26(29(19-22)35-3)20-31-17-8-7-14-27(31)30(32)33;1-21-18-23(19-29-17-7-11-27(29)20-30)13-14-24(21)15-16-25-10-6-12-28(22(25)2)26-8-4-3-5-9-26;1-20-22(9-5-11-26(20)23-7-3-2-4-8-23)14-15-24-13-12-21(17-27(24)28)18-29-16-6-10-25(29)19-30;2*1-18-20(10-7-11-22(18)21-8-5-4-6-9-21)13-12-19-14-25(32-2)23(26(15-19)33-3)16-28-24(17-29)27(30)31;1-18-21(11-8-12-23(18)22-9-6-5-7-10-22)14-13-20-15-25(31-3)24(26(16-20)32-4)17-28-19(2)27(29)30;1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-6,9-13,15-16,18-19,27H,7-8,14,17,20H2,1-3H3,(H,32,33);3-6,8-10,12-16,18,27,30H,7,11,17,19-20H2,1-2H3;2-5,7-9,11-15,17,25,30H,6,10,16,18-19H2,1H3;2*4-15,24,28-29H,16-17H2,1-3H3,(H,30,31);5-16,19,28H,17H2,1-4H3,(H,29,30);4-16,20,27H,17H2,1-3H3,(H,28,29)
InChIKey
YSNFKXNCNPRAOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
222
Aromatic heavy atom count
126
Fraction Csp3
0.24
Rotatable bonds
56
H-bond acceptors
24
H-bond donors
13
Molar refractivity
906.09
TPSA
399.1

LogP / Solubility

WLOGP
38.71
MLOGP
34.4
XLogP3
38.71
Consensus LogP
37.27
Log S (ESOL)
-39.55
Class (ESOL)
Insoluble
Log S (Ali)
-52.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-58.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
6.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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