2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile

C43H25N3O — CID 129291047

IUPAC2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C43H25N3O/c44-26-28-12-10-18-30(27-11-9-13-29(23-27)45-37-19-5-1-14-31(37)32-15-2-6-20-38(32)45)43(28)46-39-21-7-3-16-33(39)35-24-36-34-17-4-8-22-41(34)47-42(36)25-40(35)46/h1-25H
InChIKeyXJYVPXSNAKSMTN-UHFFFAOYSA-N
MW599.69 g/mol
LogP11.32
Rot. Bonds3

About 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile

2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile (PubChem CID 129291047) has the molecular formula C43H25N3O and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile
PubChem CID129291047
Molecular FormulaC43H25N3O
Molecular Weight599.69 g/mol
Exact Mass599.20
IUPAC Name2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C43H25N3O/c44-26-28-12-10-18-30(27-11-9-13-29(23-27)45-37-19-5-1-14-31(37)32-15-2-6-20-38(32)45)43(28)46-39-21-7-3-16-33(39)35-24-36-34-17-4-8-22-41(34)47-42(36)25-40(35)46/h1-25H
InChIKeyXJYVPXSNAKSMTN-UHFFFAOYSA-N
XLogP11.32
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile?
The IUPAC name of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile (CID 129291047) is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile?
The canonical SMILES for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile is N#Cc1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13.
What is the InChIKey of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile?
The InChIKey is XJYVPXSNAKSMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O/c44-26-28-12-10-18-30(27-11-9-13-29(23-27)45-37-19-5-1-14-31(37)32-15-2-6-20-38(32)45)43(28)46-39-21-7-3-16-33(39)35-24-36-34-17-4-8-22-41(34)47-42(36)25-40(35)46/h1-25H.
What are the key properties of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile?
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile has a molecular weight of 599.69 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-(3-carbazol-9-ylphenyl)benzonitrile is sourced from PubChem (CID 129291047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).