2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile

C48H29N5 — CID 129300004

IUPAC2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)ccc(C#N)c4-c4ccc(C#N)c(-n5c6ccccc6c6ccccc65)c4)c3cc21
InChIInChI=1S/C48H29N5/c1-48(2)39-15-7-3-11-33(39)37-24-38-36-14-6-10-18-43(36)53(45(38)25-40(37)48)47-32(28-51)22-21-31(27-50)46(47)29-19-20-30(26-49)44(23-29)52-41-16-8-4-12-34(41)35-13-5-9-17-42(35)52/h3-25H,1-2H3
InChIKeyZHPQQKROODEWFR-UHFFFAOYSA-N
MW675.80 g/mol
LogP11.47
Rot. Bonds3

About 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile

2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 129300004) has the molecular formula C48H29N5 and a molecular weight of 675.80 g/mol. Its IUPAC name is 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
PubChem CID129300004
Molecular FormulaC48H29N5
Molecular Weight675.80 g/mol
Exact Mass675.24
IUPAC Name2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)ccc(C#N)c4-c4ccc(C#N)c(-n5c6ccccc6c6ccccc65)c4)c3cc21
InChIInChI=1S/C48H29N5/c1-48(2)39-15-7-3-11-33(39)37-24-38-36-14-6-10-18-43(36)53(45(38)25-40(37)48)47-32(28-51)22-21-31(27-50)46(47)29-19-20-30(26-49)44(23-29)52-41-16-8-4-12-34(41)35-13-5-9-17-42(35)52/h3-25H,1-2H3
InChIKeyZHPQQKROODEWFR-UHFFFAOYSA-N
XLogP11.47
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121328601
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 118927771
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 164819642
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328701
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
CID 140794049
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592339
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile (CID 129300004) is 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)ccc(C#N)c4-c4ccc(C#N)c(-n5c6ccccc6c6ccccc65)c4)c3cc21.
What is the InChIKey of 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The InChIKey is ZHPQQKROODEWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5/c1-48(2)39-15-7-3-11-33(39)37-24-38-36-14-6-10-18-43(36)53(45(38)25-40(37)48)47-32(28-51)22-21-31(27-50)46(47)29-19-20-30(26-49)44(23-29)52-41-16-8-4-12-34(41)35-13-5-9-17-42(35)52/h3-25H,1-2H3.
What are the key properties of 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 675.80 g/mol, XLogP of 11.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 129300004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).