3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile

C47H27N7 — CID 166504120

IUPAC3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C47H27N7/c1-49-35-24-30(29-48)25-36(28-35)53-41-18-10-8-16-37(41)39-26-33(20-22-43(39)53)34-21-23-44-40(27-34)38-17-9-11-19-42(38)54(44)47-51-45(31-12-4-2-5-13-31)50-46(52-47)32-14-6-3-7-15-32/h2-28H
InChIKeyYWEVJQZMNUPJCV-UHFFFAOYSA-N
MW689.78 g/mol
LogP11.49
Rot. Bonds5

About 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile

3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile (PubChem CID 166504120) has the molecular formula C47H27N7 and a molecular weight of 689.78 g/mol. Its IUPAC name is 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
PubChem CID166504120
Molecular FormulaC47H27N7
Molecular Weight689.78 g/mol
Exact Mass689.23
IUPAC Name3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1
InChIInChI=1S/C47H27N7/c1-49-35-24-30(29-48)25-36(28-35)53-41-18-10-8-16-37(41)39-26-33(20-22-43(39)53)34-21-23-44-40(27-34)38-17-9-11-19-42(38)54(44)47-51-45(31-12-4-2-5-13-31)50-46(52-47)32-14-6-3-7-15-32/h2-28H
InChIKeyYWEVJQZMNUPJCV-UHFFFAOYSA-N
XLogP11.49
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 158031667
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 140871931
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169045265
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603143
4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 118259280
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]phenyl]carbazole-3-carbonitrile
CID 170522027
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
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 159128911

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile (CID 166504120) is 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c1.
What is the InChIKey of 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile?
The InChIKey is YWEVJQZMNUPJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7/c1-49-35-24-30(29-48)25-36(28-35)53-41-18-10-8-16-37(41)39-26-33(20-22-43(39)53)34-21-23-44-40(27-34)38-17-9-11-19-42(38)54(44)47-51-45(31-12-4-2-5-13-31)50-46(52-47)32-14-6-3-7-15-32/h2-28H.
What are the key properties of 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile?
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile has a molecular weight of 689.78 g/mol, XLogP of 11.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 166504120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).