4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile

C49H29N5 — CID 166759136

IUPAC4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cncc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1C#N
InChIInChI=1S/C49H29N5/c50-28-37-20-19-36(25-38(37)29-51)49-47(53-43-17-9-7-15-39(43)41-26-34(21-23-45(41)53)32-11-3-1-4-12-32)30-52-31-48(49)54-44-18-10-8-16-40(44)42-27-35(22-24-46(42)54)33-13-5-2-6-14-33/h1-27,30-31H
InChIKeyUWSBHCARHIOMIQ-UHFFFAOYSA-N
MW687.81 g/mol
LogP12.02
Rot. Bonds5

About 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile

4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 166759136) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID166759136
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cncc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1C#N
InChIInChI=1S/C49H29N5/c50-28-37-20-19-36(25-38(37)29-51)49-47(53-43-17-9-7-15-39(43)41-26-34(21-23-45(41)53)32-11-3-1-4-12-32)30-52-31-48(49)54-44-18-10-8-16-40(44)42-27-35(22-24-46(42)54)33-13-5-2-6-14-33/h1-27,30-31H
InChIKeyUWSBHCARHIOMIQ-UHFFFAOYSA-N
XLogP12.02
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 166759079
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146546484
4-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile;4-[3,5-bis(2,7-diphenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[3,5-bis(2-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile;4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 159435033
2-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544406
4-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544354
3-[3,5-bis[3-(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544144
2-[3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452378
2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512928
2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544225
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903142
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 166759136) is 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cncc2-n2c3ccccc3c3cc(-c4ccccc4)ccc32)cc1C#N.
What is the InChIKey of 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is UWSBHCARHIOMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c50-28-37-20-19-36(25-38(37)29-51)49-47(53-43-17-9-7-15-39(43)41-26-34(21-23-45(41)53)32-11-3-1-4-12-32)30-52-31-48(49)54-44-18-10-8-16-40(44)42-27-35(22-24-46(42)54)33-13-5-2-6-14-33/h1-27,30-31H.
What are the key properties of 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile?
4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 687.81 g/mol, XLogP of 12.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3-phenylcarbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166759136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).