9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile

C45H29N5 — CID 155086516

IUPAC9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile
SMILESN#CC1=C(n2c3ccccc3c3cc(C#N)ccc32)CCC(C2CC=CC=C2c2ccccc2-n2c3ccccc3c3ccc(C#N)cc32)=C1
InChIInChI=1S/C45H29N5/c46-26-29-18-21-44-39(23-29)37-13-5-8-16-43(37)49(44)40-22-19-31(25-32(40)28-48)33-9-1-2-10-34(33)35-11-3-6-14-41(35)50-42-15-7-4-12-36(42)38-20-17-30(27-47)24-45(38)50/h1-8,10-18,20-21,23-25,33H,9,19,22H2
InChIKeyXBWIVOOLCVSRSZ-UHFFFAOYSA-N
MW639.76 g/mol
LogP10.75
Rot. Bonds4

About 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile

9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile (PubChem CID 155086516) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile
PubChem CID155086516
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile
SMILESN#CC1=C(n2c3ccccc3c3cc(C#N)ccc32)CCC(C2CC=CC=C2c2ccccc2-n2c3ccccc3c3ccc(C#N)cc32)=C1
InChIInChI=1S/C45H29N5/c46-26-29-18-21-44-39(23-29)37-13-5-8-16-43(37)49(44)40-22-19-31(25-32(40)28-48)33-9-1-2-10-34(33)35-11-3-6-14-41(35)50-42-15-7-4-12-36(42)38-20-17-30(27-47)24-45(38)50/h1-8,10-18,20-21,23-25,33H,9,19,22H2
InChIKeyXBWIVOOLCVSRSZ-UHFFFAOYSA-N
XLogP10.75
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2-[2-(3-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081146
4-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-3-[2-[3-(2-carbazol-9-ylphenyl)carbazol-9-yl]-5-cyanophenyl]benzonitrile
CID 164743889
9-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 167403949
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155080077
9-[4-[4-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155081617
9-[2-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]phenyl]carbazole-2-carbonitrile
CID 154958354
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
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-[3-cyano-5-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081565
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080021

Frequently Asked Questions

What is the IUPAC name of 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile (CID 155086516) is 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile is N#CC1=C(n2c3ccccc3c3cc(C#N)ccc32)CCC(C2CC=CC=C2c2ccccc2-n2c3ccccc3c3ccc(C#N)cc32)=C1.
What is the InChIKey of 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile?
The InChIKey is XBWIVOOLCVSRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c46-26-29-18-21-44-39(23-29)37-13-5-8-16-43(37)49(44)40-22-19-31(25-32(40)28-48)33-9-1-2-10-34(33)35-11-3-6-14-41(35)50-42-15-7-4-12-36(42)38-20-17-30(27-47)24-45(38)50/h1-8,10-18,20-21,23-25,33H,9,19,22H2.
What are the key properties of 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile?
9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[6-[3-cyano-4-(3-cyanocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 155086516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).