3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile

C50H34N4 — CID 166572260

IUPAC3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cc(C#N)c(C#N)c(-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)c1
InChIInChI=1S/C50H34N4/c1-49(2)38-17-9-5-13-31(38)33-21-23-42-45(47(33)49)35-15-7-11-19-40(35)53(42)30-25-29(27-51)37(28-52)44(26-30)54-41-20-12-8-16-36(41)46-43(54)24-22-34-32-14-6-10-18-39(32)50(3,4)48(34)46/h5-26H,1-4H3
InChIKeyJRPBAOUBRWUYAX-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.24
Rot. Bonds2

About 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile

3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile (PubChem CID 166572260) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
PubChem CID166572260
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cc(C#N)c(C#N)c(-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)c1
InChIInChI=1S/C50H34N4/c1-49(2)38-17-9-5-13-31(38)33-21-23-42-45(47(33)49)35-15-7-11-19-40(35)53(42)30-25-29(27-51)37(28-52)44(26-30)54-41-20-12-8-16-36(41)46-43(54)24-22-34-32-14-6-10-18-39(32)50(3,4)48(34)46/h5-26H,1-4H3
InChIKeyJRPBAOUBRWUYAX-UHFFFAOYSA-N
XLogP12.24
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-carbazol-9-yl-5-cyanophenyl)-5-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 129290978
5-(3-carbazol-9-ylphenyl)-12,12-dimethylindeno[1,2-c]carbazole
CID 118502372
5-[6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)naphthalen-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 122548689
2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-methylbenzonitrile
CID 118927776
2-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432313
3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495884
2,5-bis(12,12-diphenylindeno[1,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 166572256
3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680284
4-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543402
2-[1-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)dibenzofuran-4-yl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 155159779
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
4-[4-[4-(2-cyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 170664779

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile (CID 166572260) is 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cc(C#N)c(C#N)c(-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)c1.
What is the InChIKey of 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?
The InChIKey is JRPBAOUBRWUYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-49(2)38-17-9-5-13-31(38)33-21-23-42-45(47(33)49)35-15-7-11-19-40(35)53(42)30-25-29(27-51)37(28-52)44(26-30)54-41-20-12-8-16-36(41)46-43(54)24-22-34-32-14-6-10-18-39(32)50(3,4)48(34)46/h5-26H,1-4H3.
What are the key properties of 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile?
3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile has a molecular weight of 690.85 g/mol, XLogP of 12.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166572260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).