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

C50H30N4 — CID 134604428

IUPAC2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)ccc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C50H30N4/c51-31-37-17-12-18-38(32-52)48(37)49-47(28-25-41-40-21-10-11-22-44(40)53(50(41)49)39-19-8-3-9-20-39)54-45-26-23-35(33-13-4-1-5-14-33)29-42(45)43-30-36(24-27-46(43)54)34-15-6-2-7-16-34/h1-30H
InChIKeyKNUIONVTRRBMOG-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.63
Rot. Bonds5

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

2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 134604428) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID134604428
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)ccc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C50H30N4/c51-31-37-17-12-18-38(32-52)48(37)49-47(28-25-41-40-21-10-11-22-44(40)53(50(41)49)39-19-8-3-9-20-39)54-45-26-23-35(33-13-4-1-5-14-33)29-42(45)43-30-36(24-27-46(43)54)34-15-6-2-7-16-34/h1-30H
InChIKeyKNUIONVTRRBMOG-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

9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole-1-carbonitrile
CID 134597735
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
2-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357564
2-(3,6,9-triphenylcarbazol-1-yl)benzene-1,3-dicarbonitrile
CID 155357395
9-[2-[3-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-1-carbonitrile
CID 154959166
3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
CID 134598309
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122414420
2-[1-(7,9-diphenylcarbazol-1-yl)carbazol-9-yl]benzonitrile
CID 139351898
3-[9-[4-[5-[3-cyano-2-[3-(7-phenylindolo[2,3-b]carbazol-5-yl)-2-pyridinyl]phenyl]indolo[2,3-b]carbazol-7-yl]phenyl]-12-phenylindolo[3,2-c]carbazol-5-yl]-2-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)-2-pyridinyl]benzonitrile
CID 146409640
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-1,6-dicarbonitrile
CID 155080093
9-[4-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]carbazole-2,6-dicarbonitrile
CID 155081587
9-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 153117402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile (CID 134604428) is 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)ccc2c3ccccc3n(-c3ccccc3)c12.
What is the InChIKey of 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is KNUIONVTRRBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-31-37-17-12-18-38(32-52)48(37)49-47(28-25-41-40-21-10-11-22-44(40)53(50(41)49)39-19-8-3-9-20-39)54-45-26-23-35(33-13-4-1-5-14-33)29-42(45)43-30-36(24-27-46(43)54)34-15-6-2-7-16-34/h1-30H.
What are the key properties of 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile?
2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-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 2-[2-(3,6-diphenylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 134604428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).