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CAS 210769-64-5 Pentamethylene Bis[4-(10,15,20-triphenylporphyrin-5-yl)benzoate]dizinc(II) [Reagent for application of the exciton chirality method] molecular structure lightbox
CAS RN: 210769-64-5

Pentamethylene Bis[4-(10,15,20-triphenylporphyrin-5-yl)benzoate]dizinc(II) [Reagent for application of the exciton chirality method]

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 10mg In stock Shanghai Inquiry
  • Product code: ICTP1364
  • Purity/Analytical Methods: >97.0%(HPLC)
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210769-64-5 / dizinc;5-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoyl]oxypentyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate

Standard CAS: 210769-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210769-64-5
Multi CAS
No
Molecular Formula
C95H64N8O4Zn2
Molecular Weight
1512.300000
Exact Mass
1511.363580
SMILES
C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=C(C=C8)C(=O)OCCCCCOC(=O)C9=CC=C(C=C9)C1=C2C=CC(=N2)C(=C2C=CC(=C(C5=NC(=C(C6=CC=C1[N-]6)C1=CC=CC=C1)C=C5)C1=CC=CC=C1)[N-]2)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)[N-]3.[Zn+2].[Zn+2]
InChI
InChI=1S/C95H66N8O4.2Zn/c104-94(68-38-34-66(35-39-68)92-82-54-50-78(100-82)88(62-26-12-3-13-27-62)74-46-42-70(96-74)86(60-22-8-1-9-23-60)71-43-47-75(97-71)89(63-28-14-4-15-29-63)79-51-55-83(92)101-79)106-58-20-7-21-59-107-95(105)69-40-36-67(37-41-69)93-84-56-52-80(102-84)90(64-30-16-5-17-31-64)76-48-44-72(98-76)87(61-24-10-2-11-25-61)73-45-49-77(99-73)91(65-32-18-6-19-33-65)81-53-57-85(93)103-81;;/h1-6,8-19,22-57H,7,20-21,58-59H2,(H2-2,96,97,98,99,100,101,102,103,104,105);;/q-2;2*+2/p-2
InChIKey
NBWTUFLOLJEGJZ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
109
Aromatic heavy atom count
88
Fraction Csp3
0.05
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
431.5
TPSA
160.56

LogP / Solubility

WLOGP
21.66
MLOGP
19.21
XLogP3
21.66
Consensus LogP
20.84
Log S (ESOL)
-22.4
Class (ESOL)
Insoluble
Log S (Ali)
-27.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.39
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.43

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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