9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile

C41H26N4 — CID 140822973

IUPAC9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1c3c(ccc1n2-c1cccc(-n2c4ccccc4c4cc(C#N)ccc42)c1)-c1ccccc1C3(C)C
InChIInChI=1S/C41H26N4/c1-41(2)34-13-6-4-11-29(34)31-17-20-38-39(40(31)41)33-22-26(43-3)16-19-37(33)45(38)28-10-8-9-27(23-28)44-35-14-7-5-12-30(35)32-21-25(24-42)15-18-36(32)44/h4-23H,1-2H3
InChIKeyBZALRIFPEPQDKV-UHFFFAOYSA-N
MW574.69 g/mol
LogP10.61
Rot. Bonds2

About 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile

9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 140822973) has the molecular formula C41H26N4 and a molecular weight of 574.69 g/mol. Its IUPAC name is 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
PubChem CID140822973
Molecular FormulaC41H26N4
Molecular Weight574.69 g/mol
Exact Mass574.22
IUPAC Name9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1c3c(ccc1n2-c1cccc(-n2c4ccccc4c4cc(C#N)ccc42)c1)-c1ccccc1C3(C)C
InChIInChI=1S/C41H26N4/c1-41(2)34-13-6-4-11-29(34)31-17-20-38-39(40(31)41)33-22-26(43-3)16-19-37(33)45(38)28-10-8-9-27(23-28)44-35-14-7-5-12-30(35)32-21-25(24-42)15-18-36(32)44/h4-23H,1-2H3
InChIKeyBZALRIFPEPQDKV-UHFFFAOYSA-N
XLogP10.61
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776
2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 140822986
5-(3-carbazol-9-ylphenyl)-12,12-dimethylindeno[1,2-c]carbazole
CID 118502372
9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
CID 140760338
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
4-[2-carbazol-9-yl-3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(2-cyano-4-isocyanophenyl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(2-cyano-4-isocyanophenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 161129198
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[6-(5-isocyano-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140823064
3-(3-carbazol-9-yl-5-cyanophenyl)-5-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 129290978
2-[3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 146543164
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
4-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-isocyanophenyl)phenyl]benzonitrile
CID 155656764

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile (CID 140822973) is 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1c3c(ccc1n2-c1cccc(-n2c4ccccc4c4cc(C#N)ccc42)c1)-c1ccccc1C3(C)C.
What is the InChIKey of 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is BZALRIFPEPQDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4/c1-41(2)34-13-6-4-11-29(34)31-17-20-38-39(40(31)41)33-22-26(43-3)16-19-37(33)45(38)28-10-8-9-27(23-28)44-35-14-7-5-12-30(35)32-21-25(24-42)15-18-36(32)44/h4-23H,1-2H3.
What are the key properties of 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile?
9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 574.69 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-isocyano-12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140822973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).