3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile

C45H29N3O — CID 129300498

IUPAC3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)cccc1-c1ccccc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C45H29N3O/c1-27-18-21-39-35(24-27)36-25-28(2)19-22-40(36)47(39)44-29(26-46)10-9-14-32(44)30-11-3-6-15-37(30)48-38-16-7-4-12-31(38)33-20-23-42-43(45(33)48)34-13-5-8-17-41(34)49-42/h3-25H,1-2H3
InChIKeyHCILKQKRXDQJCS-UHFFFAOYSA-N
MW627.75 g/mol
LogP11.94
Rot. Bonds3

About 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile

3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 129300498) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
PubChem CID129300498
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)cccc1-c1ccccc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C45H29N3O/c1-27-18-21-39-35(24-27)36-25-28(2)19-22-40(36)47(39)44-29(26-46)10-9-14-32(44)30-11-3-6-15-37(30)48-38-16-7-4-12-31(38)33-20-23-42-43(45(33)48)34-13-5-8-17-41(34)49-42/h3-25H,1-2H3
InChIKeyHCILKQKRXDQJCS-UHFFFAOYSA-N
XLogP11.94
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The IUPAC name of 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 129300498) is 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)cccc1-c1ccccc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
The InChIKey is HCILKQKRXDQJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-27-18-21-39-35(24-27)36-25-28(2)19-22-40(36)47(39)44-29(26-46)10-9-14-32(44)30-11-3-6-15-37(30)48-38-16-7-4-12-31(38)33-20-23-42-43(45(33)48)34-13-5-8-17-41(34)49-42/h3-25H,1-2H3.
What are the key properties of 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile?
3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 627.75 g/mol, XLogP of 11.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 129300498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).