3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile

C38H25N5 — CID 169284741

IUPAC3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C38H25N5/c1-38(2,3)34-8-6-7-9-37(34)43-35-12-10-26(28-14-24(22-39)16-30(18-28)41-4)20-32(35)33-21-27(11-13-36(33)43)29-15-25(23-40)17-31(19-29)42-5/h6-21H,1-3H3
InChIKeyZAYVNDXZXBCUIQ-UHFFFAOYSA-N
MW551.65 g/mol
LogP10.26
Rot. Bonds3

About 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile

3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 169284741) has the molecular formula C38H25N5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
PubChem CID169284741
Molecular FormulaC38H25N5
Molecular Weight551.65 g/mol
Exact Mass551.21
IUPAC Name3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccccc2C(C)(C)C)c1
InChIInChI=1S/C38H25N5/c1-38(2,3)34-8-6-7-9-37(34)43-35-12-10-26(28-14-24(22-39)16-30(18-28)41-4)20-32(35)33-21-27(11-13-36(33)43)29-15-25(23-40)17-31(19-29)42-5/h6-21H,1-3H3
InChIKeyZAYVNDXZXBCUIQ-UHFFFAOYSA-N
XLogP10.26
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 510.26
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

5-[3-(3-cyano-5-isocyanophenyl)-5-[6-[3-(3-cyano-5-isocyanophenyl)-5-(3,5-diisocyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284899
5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 170286516
3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169284731
3-isocyano-5-[3,4,5-tris(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 140878395
5-[9-[2-[2-[3,6-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-isocyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153432173
5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 158282073
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284834
2,6-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 158182761
4-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-3-[5-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-2-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159091556

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile (CID 169284741) is 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccccc2C(C)(C)C)c1.
What is the InChIKey of 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
The InChIKey is ZAYVNDXZXBCUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5/c1-38(2,3)34-8-6-7-9-37(34)43-35-12-10-26(28-14-24(22-39)16-30(18-28)41-4)20-32(35)33-21-27(11-13-36(33)43)29-15-25(23-40)17-31(19-29)42-5/h6-21H,1-3H3.
What are the key properties of 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile?
3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 551.65 g/mol, XLogP of 10.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 169284741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).