3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile

C50H30N4 — CID 122414420

IUPAC3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)c1C#N
InChIInChI=1S/C50H30N4/c51-31-39-15-10-18-46(45(39)32-52)54-49-25-20-36(34-13-6-2-7-14-34)28-43(49)44-30-38(22-26-50(44)54)37-21-24-48-42(29-37)41-27-35(33-11-4-1-5-12-33)19-23-47(41)53(48)40-16-8-3-9-17-40/h1-30H
InChIKeyGBTGXWCNWJDXBO-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.63
Rot. Bonds5

About 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile

3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile (PubChem CID 122414420) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
PubChem CID122414420
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)c1C#N
InChIInChI=1S/C50H30N4/c51-31-39-15-10-18-46(45(39)32-52)54-49-25-20-36(34-13-6-2-7-14-34)28-43(49)44-30-38(22-26-50(44)54)37-21-24-48-42(29-37)41-27-35(33-11-4-1-5-12-33)19-23-47(41)53(48)40-16-8-3-9-17-40/h1-30H
InChIKeyGBTGXWCNWJDXBO-UHFFFAOYSA-N
XLogP12.63
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
CID 134604428
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
9-phenyl-3-(3-phenylphenyl)-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 129054646
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole-1-carbonitrile
CID 134597735
3-[3-(4-carbazol-9-ylphenyl)phenyl]-4-(3-cyanocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 155081553
2-[2-[4-[2-cyano-5-(3,6-diphenylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]-6-(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 169059832
2-[3-[6-[3,5-bis(2-cyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]-5-(2-cyanophenyl)phenyl]benzonitrile
CID 169284695
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
2-(3,6,9-triphenylcarbazol-1-yl)benzene-1,3-dicarbonitrile
CID 155357395
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile (CID 122414420) is 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile is N#Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc32)c1C#N.
What is the InChIKey of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile?
The InChIKey is GBTGXWCNWJDXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-31-39-15-10-18-46(45(39)32-52)54-49-25-20-36(34-13-6-2-7-14-34)28-43(49)44-30-38(22-26-50(44)54)37-21-24-48-42(29-37)41-27-35(33-11-4-1-5-12-33)19-23-47(41)53(48)40-16-8-3-9-17-40/h1-30H.
What are the key properties of 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile?
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile has a molecular weight of 686.82 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122414420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).