9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile

C44H30N4 — CID 167280509

IUPAC9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
SMILESN#Cc1cccc(-n2c3c(c4c(C#N)cccc42)C=CCC3)c1-c1cccc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)c1
InChIInChI=1S/C44H30N4/c45-27-32-14-9-23-41(48-40-22-6-3-19-37(40)44-33(28-46)15-10-24-42(44)48)43(32)31-13-7-11-29(25-31)30-12-8-16-34(26-30)47-38-20-4-1-17-35(38)36-18-2-5-21-39(36)47/h1-4,7-20,23-26H,5-6,21-22H2
InChIKeyPIHWQSGSDIIWOA-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.57
Rot. Bonds4

About 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile

9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile (PubChem CID 167280509) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
PubChem CID167280509
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile
SMILESN#Cc1cccc(-n2c3c(c4c(C#N)cccc42)C=CCC3)c1-c1cccc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)c1
InChIInChI=1S/C44H30N4/c45-27-32-14-9-23-41(48-40-22-6-3-19-37(40)44-33(28-46)15-10-24-42(44)48)43(32)31-13-7-11-29(25-31)30-12-8-16-34(26-30)47-38-20-4-1-17-35(38)36-18-2-5-21-39(36)47/h1-4,7-20,23-26H,5-6,21-22H2
InChIKeyPIHWQSGSDIIWOA-UHFFFAOYSA-N
XLogP10.57
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167211221
9-[2-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-4-carbonitrile
CID 147595395
9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 167280770
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
CID 139565921
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-[9-[3-(1,2-dihydrocarbazol-9-yl)phenyl]carbazol-4-yl]-9-methylcarbazole
CID 163941153
2-(2-carbazol-9-ylphenyl)-5-[3-cyano-5-(1,2-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 163584925
9-[2-[3-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-1-carbonitrile
CID 154959166
9-[3-[6-[6-[3-(1,2-dihydrocarbazol-9-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 71013433
9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 130184110
3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163634087
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]carbazole
CID 89110822

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile?
The IUPAC name of 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile (CID 167280509) is 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile.
What is the SMILES notation for 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile?
The canonical SMILES for 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile is N#Cc1cccc(-n2c3c(c4c(C#N)cccc42)C=CCC3)c1-c1cccc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)c1.
What is the InChIKey of 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile?
The InChIKey is PIHWQSGSDIIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c45-27-32-14-9-23-41(48-40-22-6-3-19-37(40)44-33(28-46)15-10-24-42(44)48)43(32)31-13-7-11-29(25-31)30-12-8-16-34(26-30)47-38-20-4-1-17-35(38)36-18-2-5-21-39(36)47/h1-4,7-20,23-26H,5-6,21-22H2.
What are the key properties of 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile?
9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile has a molecular weight of 614.75 g/mol, XLogP of 10.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-2-[3-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-7,8-dihydrocarbazole-4-carbonitrile is sourced from PubChem (CID 167280509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).