4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile

C50H30N4 — CID 140903115

IUPAC4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c2)cc1C#N
InChIInChI=1S/C50H30N4/c51-31-36-24-23-35(27-38(36)32-52)37-28-43(33-13-3-1-4-14-33)50(44(29-37)34-15-5-2-6-16-34)54-48-22-12-9-19-42(48)45-30-39(25-26-49(45)54)53-46-20-10-7-17-40(46)41-18-8-11-21-47(41)53/h1-30H
InChIKeyHOIMXUJFDKEDCF-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.63
Rot. Bonds5

About 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile

4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile (PubChem CID 140903115) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
PubChem CID140903115
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c2)cc1C#N
InChIInChI=1S/C50H30N4/c51-31-36-24-23-35(27-38(36)32-52)37-28-43(33-13-3-1-4-14-33)50(44(29-37)34-15-5-2-6-16-34)54-48-22-12-9-19-42(48)45-30-39(25-26-49(45)54)53-46-20-10-7-17-40(46)41-18-8-11-21-47(41)53/h1-30H
InChIKeyHOIMXUJFDKEDCF-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

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
3-carbazol-9-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280522
3-carbazol-9-yl-9-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280568
4-[4-(9-carbazol-9-yl-5-phenylindolo[3,2-c]carbazol-12-yl)-2,6-diphenylphenyl]benzene-1,2-dicarbonitrile
CID 140903284
9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 158582590
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280918
2-[2-[3-[9-[9-[2,6-bis(2-cyanophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-2-yl]-6-carbazol-9-ylcarbazol-9-yl]-3-(2-cyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167055280
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-(3-phenylphenyl)carbazole
CID 167381390
6-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 146280528
4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile (CID 140903115) is 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c2)cc1C#N.
What is the InChIKey of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile?
The InChIKey is HOIMXUJFDKEDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c51-31-36-24-23-35(27-38(36)32-52)37-28-43(33-13-3-1-4-14-33)50(44(29-37)34-15-5-2-6-16-34)54-48-22-12-9-19-42(48)45-30-39(25-26-49(45)54)53-46-20-10-7-17-40(46)41-18-8-11-21-47(41)53/h1-30H.
What are the key properties of 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile?
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]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 4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 140903115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).