2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile

C46H30N4 — CID 147058731

IUPAC2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
SMILESCc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-c3ccc(C)cc3)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C46H30N4/c1-29-19-23-31(24-20-29)43-37(27-47)46(50-41-17-9-5-13-35(41)36-14-6-10-18-42(36)50)44(32-25-21-30(2)22-26-32)38(28-48)45(43)49-39-15-7-3-11-33(39)34-12-4-8-16-40(34)49/h3-26H,1-2H3
InChIKeyBCTIXJPGHWLZGU-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds4

About 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile

2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile (PubChem CID 147058731) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
PubChem CID147058731
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
SMILESCc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-c3ccc(C)cc3)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C46H30N4/c1-29-19-23-31(24-20-29)43-37(27-47)46(50-41-17-9-5-13-35(41)36-14-6-10-18-42(36)50)44(32-25-21-30(2)22-26-32)38(28-48)45(43)49-39-15-7-3-11-33(39)34-12-4-8-16-40(34)49/h3-26H,1-2H3
InChIKeyBCTIXJPGHWLZGU-UHFFFAOYSA-N
XLogP11.57
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-tris(4-carbazol-9-ylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139441530
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
2,5-di(carbazol-9-yl)-3,6-di(dibenzofuran-2-yl)benzene-1,4-dicarbonitrile
CID 154989339
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 146562081
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
9-[3,5-di(carbazol-9-yl)-2-(4-methylphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 135130807
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile (CID 147058731) is 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile is Cc1ccc(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(-c3ccc(C)cc3)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile?
The InChIKey is BCTIXJPGHWLZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-29-19-23-31(24-20-29)43-37(27-47)46(50-41-17-9-5-13-35(41)36-14-6-10-18-42(36)50)44(32-25-21-30(2)22-26-32)38(28-48)45(43)49-39-15-7-3-11-33(39)34-12-4-8-16-40(34)49/h3-26H,1-2H3.
What are the key properties of 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile?
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile has a molecular weight of 638.77 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 147058731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).