3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile

C44H27N3 — CID 167336690

IUPAC3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-n2c3ccccc3c3cnccc32)c1
InChIInChI=1S/C44H27N3/c45-27-29-23-33(26-34(24-29)47-41-20-9-8-15-35(41)40-28-46-22-21-42(40)47)31-13-10-14-32(25-31)44-38-18-6-4-16-36(38)43(30-11-2-1-3-12-30)37-17-5-7-19-39(37)44/h1-26,28H
InChIKeyJUMLWOPMDUFDIE-UHFFFAOYSA-N
MW597.72 g/mol
LogP11.36
Rot. Bonds4

About 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile

3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile (PubChem CID 167336690) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile
PubChem CID167336690
Molecular FormulaC44H27N3
Molecular Weight597.72 g/mol
Exact Mass597.22
IUPAC Name3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-n2c3ccccc3c3cnccc32)c1
InChIInChI=1S/C44H27N3/c45-27-29-23-33(26-34(24-29)47-41-20-9-8-15-35(41)40-28-46-22-21-42(40)47)31-13-10-14-32(25-31)44-38-18-6-4-16-36(38)43(30-11-2-1-3-12-30)37-17-5-7-19-39(37)44/h1-26,28H
InChIKeyJUMLWOPMDUFDIE-UHFFFAOYSA-N
XLogP11.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[3-cyano-5-(3-pyrido[3,4-b]indol-9-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139574980
3-carbazol-9-yl-5-[3-[3-(3-cyanophenyl)phenyl]phenyl]benzonitrile
CID 126761593
9-[3-cyano-5-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336187
3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile
CID 167336229
5-[3,5-bis[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]pyrido[4,3-b]indole
CID 164785743
9-[3-cyano-5-(3-phenylphenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 126761640
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 167336401
3-[2,3,5,6-tetrakis(pyrido[4,3-b]indol-5-yl)-4-pyridinyl]benzonitrile
CID 170438068
5-[3,5-di(carbazol-9-yl)phenyl]pyridine-3-carbonitrile
CID 132545702
5-[3-(3,5-diphenylphenyl)-5-methylphenyl]pyrido[4,3-b]indole
CID 143691808
8-(9,10-diphenylanthracen-2-yl)-5-phenylpyrido[4,3-b]indole
CID 88879814
5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
CID 118968780

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile?
The IUPAC name of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile (CID 167336690) is 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile.
What is the SMILES notation for 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile?
The canonical SMILES for 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile is N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-n2c3ccccc3c3cnccc32)c1.
What is the InChIKey of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile?
The InChIKey is JUMLWOPMDUFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c45-27-29-23-33(26-34(24-29)47-41-20-9-8-15-35(41)40-28-46-22-21-42(40)47)31-13-10-14-32(25-31)44-38-18-6-4-16-36(38)43(30-11-2-1-3-12-30)37-17-5-7-19-39(37)44/h1-26,28H.
What are the key properties of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile?
3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile has a molecular weight of 597.72 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-pyrido[4,3-b]indol-5-ylbenzonitrile is sourced from PubChem (CID 167336690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).