9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile

C45H25N5 — CID 155080021

IUPAC9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1-c1ccc(-n2c3ccccc3c3ccc(C#N)cc32)cc1C#N
InChIInChI=1S/C45H25N5/c46-26-29-18-22-44-40(23-29)38-13-5-8-16-43(38)50(44)42-15-7-3-11-36(42)35-10-2-1-9-34(35)33-21-19-32(25-31(33)28-48)49-41-14-6-4-12-37(41)39-20-17-30(27-47)24-45(39)49/h1-25H
InChIKeyKTJIBHPPLRYITP-UHFFFAOYSA-N
MW635.73 g/mol
LogP10.83
Rot. Bonds4

About 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile

9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile (PubChem CID 155080021) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
PubChem CID155080021
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1-c1ccc(-n2c3ccccc3c3ccc(C#N)cc32)cc1C#N
InChIInChI=1S/C45H25N5/c46-26-29-18-22-44-40(23-29)38-13-5-8-16-43(38)50(44)42-15-7-3-11-36(42)35-10-2-1-9-34(35)33-21-19-32(25-31(33)28-48)49-41-14-6-4-12-37(41)39-20-17-30(27-47)24-45(39)49/h1-25H
InChIKeyKTJIBHPPLRYITP-UHFFFAOYSA-N
XLogP10.83
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-carbazol-9-yl-2-cyanophenyl)-3-(2-carbazol-9-ylphenyl)benzonitrile
CID 155079511
9-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155080706
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155081602
9-[2-[3-cyano-4-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080885
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081374
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155080883
9-[4-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155080959
9-[4-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958735
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081672
9-[2-[2-(3-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155080141
9-[2-[5-cyano-2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081532
9-[4-[4-cyano-3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080950

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile (CID 155080021) is 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1-c1ccc(-n2c3ccccc3c3ccc(C#N)cc32)cc1C#N.
What is the InChIKey of 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile?
The InChIKey is KTJIBHPPLRYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c46-26-29-18-22-44-40(23-29)38-13-5-8-16-43(38)50(44)42-15-7-3-11-36(42)35-10-2-1-9-34(35)33-21-19-32(25-31(33)28-48)49-41-14-6-4-12-37(41)39-20-17-30(27-47)24-45(39)49/h1-25H.
What are the key properties of 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile?
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 155080021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).