5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile

C45H27N5 — CID 163895888

IUPAC5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-c2cccc(-n3c4c(c5ccccc53)CC(C#N)C=C4)c2)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H27N5/c46-26-29-20-21-44-38(23-29)36-14-3-5-16-40(36)49(44)33-11-9-10-31(25-33)45-32(28-48)22-30(27-47)24-39(45)37-15-4-8-19-43(37)50-41-17-6-1-12-34(41)35-13-2-7-18-42(35)50/h1-22,24-25,29H,23H2
InChIKeyQFOFDOXAOSDORS-UHFFFAOYSA-N
MW637.75 g/mol
LogP10.51
Rot. Bonds4

About 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile

5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 163895888) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID163895888
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-c2cccc(-n3c4c(c5ccccc53)CC(C#N)C=C4)c2)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H27N5/c46-26-29-20-21-44-38(23-29)36-14-3-5-16-40(36)49(44)33-11-9-10-31(25-33)45-32(28-48)22-30(27-47)24-39(45)37-15-4-8-19-43(37)50-41-17-6-1-12-34(41)35-13-2-7-18-42(35)50/h1-22,24-25,29H,23H2
InChIKeyQFOFDOXAOSDORS-UHFFFAOYSA-N
XLogP10.51
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3-cyanophenyl)-8-[2-[9-(2-cyanophenyl)carbazol-3-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydrocarbazole-3-carbonitrile
CID 146185736
9-[2-[3-cyano-2-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081646
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081621
9-[3-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155080179
4-(2-carbazol-9-ylphenyl)-5-(4-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 155080495
4-(2-carbazol-9-ylphenyl)-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 155079862
2-(2-carbazol-9-ylphenyl)-3-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,4-dicarbonitrile
CID 155080920
4-(2-carbazol-9-ylphenyl)-2-[3-(3-cyanocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 155604943
9-[2-[2-(4-carbazol-9-ylphenyl)-4,6-dicyanophenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155081498
3-(3-carbazol-9-ylphenyl)-4-[2-(3-cyanocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 155081631
9-[3-[5-cyano-2-[2-(4-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155081657
5-(2-carbazol-9-ylphenyl)-2-(3-carbazol-9-ylphenyl)benzonitrile
CID 155079678

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile (CID 163895888) is 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-c2cccc(-n3c4c(c5ccccc53)CC(C#N)C=C4)c2)c(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is QFOFDOXAOSDORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-20-21-44-38(23-29)36-14-3-5-16-40(36)49(44)33-11-9-10-31(25-33)45-32(28-48)22-30(27-47)24-39(45)37-15-4-8-19-43(37)50-41-17-6-1-12-34(41)35-13-2-7-18-42(35)50/h1-22,24-25,29H,23H2.
What are the key properties of 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?
5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carbazol-9-ylphenyl)-4-[3-(3-cyano-3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 163895888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).