4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile

C44H31N3 — CID 163528991

IUPAC4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(C#N)c(C#N)cc4CCC4c5ccccc5-c5ccccc54)c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-17-9-7-15-35(39)37-23-38-36-16-8-10-18-41(36)47(43(38)24-40(37)44)42-22-29(26-46)28(25-45)21-27(42)19-20-34-32-13-5-3-11-30(32)31-12-4-6-14-33(31)34/h3-18,21-24,34H,19-20H2,1-2H3
InChIKeyDRHDMBAFXCVCJJ-UHFFFAOYSA-N
MW601.75 g/mol
LogP10.58
Rot. Bonds4

About 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile

4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile (PubChem CID 163528991) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile
PubChem CID163528991
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(C#N)c(C#N)cc4CCC4c5ccccc5-c5ccccc54)c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-17-9-7-15-35(39)37-23-38-36-16-8-10-18-41(36)47(43(38)24-40(37)44)42-22-29(26-46)28(25-45)21-27(42)19-20-34-32-13-5-3-11-30(32)31-12-4-6-14-33(31)34/h3-18,21-24,34H,19-20H2,1-2H3
InChIKeyDRHDMBAFXCVCJJ-UHFFFAOYSA-N
XLogP10.58
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
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
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)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328701
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 129300004
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
2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]isoindole-1,3-dione
CID 158538200
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-11,11-dimethylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121328849
7,7-dimethyl-5-(8-methylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 155130310

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile (CID 163528991) is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(C#N)c(C#N)cc4CCC4c5ccccc5-c5ccccc54)c3cc21.
What is the InChIKey of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile?
The InChIKey is DRHDMBAFXCVCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)39-17-9-7-15-35(39)37-23-38-36-16-8-10-18-41(36)47(43(38)24-40(37)44)42-22-29(26-46)28(25-45)21-27(42)19-20-34-32-13-5-3-11-30(32)31-12-4-6-14-33(31)34/h3-18,21-24,34H,19-20H2,1-2H3.
What are the key properties of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile?
4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile has a molecular weight of 601.75 g/mol, XLogP of 10.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-(9H-fluoren-9-yl)ethyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 163528991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).