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CAS 118-20-7 [2,9,16,23-tetranitro-29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]copper molecular structure lightbox
CAS RN: 118-20-7

[2,9,16,23-tetranitro-29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]copper

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Batchno.20250215 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS118-20-7
  • Purity/Analytical Methods: >99.0%
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118-20-7 / copper 15,24,33-trinitro-N,N-dioxido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaen-6-amine

Copper, (2,9,16,23-tetranitro-29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)- | Copper, [2,9,16,23-tetranitro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)- | RefChem:578932

Standard CAS: 118-20-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118-20-7
Multi CAS
Yes
Molecular Formula
C32H12CuN12O8
Molecular Weight
756.100000
Exact Mass
755.019703
SMILES
C1=CC2=C(C=C1N([O-])[O-])C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=C6C=CC(=C7)[N+](=O)[O-])C8=C5C=CC(=C8)[N+](=O)[O-])C9=C4C=CC(=C9)[N+](=O)[O-].[Cu+2]
InChI
InChI=1S/C32H12N12O8.Cu/c45-41(46)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(42(47)48)2-6-18(22)27(34-30)39-32-24-12-16(44(51)52)4-8-20(24)28(36-32)40-31-23-11-15(43(49)50)3-7-19(23)26(35-31)38-29;/h1-12H;/q-2;+2
InChIKey
XMDRZBNAWZRYFF-UHFFFAOYSA-N
Synonyms
Copper, (2,9,16,23-tetranitro-29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-4-1)- Copper, [2,9,16,23-tetranitro-29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)- RefChem:578932 Copper;15,24,33-trinitro-N,N-dioxido-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaen-6-amine EINECS 204-237-2

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
17
Molar refractivity
187.24
TPSA
277.66

LogP / Solubility

WLOGP
4.35
MLOGP
3.9
XLogP3
4.35
Consensus LogP
4.2
Log S (ESOL)
-7.34
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.24

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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