3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole

C45H28N4S — CID 58479917

IUPAC3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole
SMILESc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3s2)cc(-n2c3ccccc3c3cc(-n4cnc5ccccc54)ccc32)c1
InChIInChI=1S/C45H28N4S/c1-8-19-44-31(10-1)26-45(50-44)49-40-17-6-3-13-34(40)36-25-30(20-22-42(36)49)29-11-9-12-33(24-29)48-39-16-5-2-14-35(39)37-27-32(21-23-41(37)48)47-28-46-38-15-4-7-18-43(38)47/h1-28H
InChIKeySQYVIWOZCYETPG-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.10
Rot. Bonds4

About 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole

3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole (PubChem CID 58479917) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole
PubChem CID58479917
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole
SMILESc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3s2)cc(-n2c3ccccc3c3cc(-n4cnc5ccccc54)ccc32)c1
InChIInChI=1S/C45H28N4S/c1-8-19-44-31(10-1)26-45(50-44)49-40-17-6-3-13-34(40)36-25-30(20-22-42(36)49)29-11-9-12-33(24-29)48-39-16-5-2-14-35(39)37-27-32(21-23-41(37)48)47-28-46-38-15-4-7-18-43(38)47/h1-28H
InChIKeySQYVIWOZCYETPG-UHFFFAOYSA-N
XLogP12.10
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole?
The IUPAC name of 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole (CID 58479917) is 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole.
What is the SMILES notation for 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole?
The canonical SMILES for 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole is c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3s2)cc(-n2c3ccccc3c3cc(-n4cnc5ccccc54)ccc32)c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole?
The InChIKey is SQYVIWOZCYETPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-8-19-44-31(10-1)26-45(50-44)49-40-17-6-3-13-34(40)36-25-30(20-22-42(36)49)29-11-9-12-33(24-29)48-39-16-5-2-14-35(39)37-27-32(21-23-41(37)48)47-28-46-38-15-4-7-18-43(38)47/h1-28H.
What are the key properties of 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole?
3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole has a molecular weight of 656.81 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-9-[3-[9-(1-benzothiophen-2-yl)carbazol-3-yl]phenyl]carbazole is sourced from PubChem (CID 58479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).