2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile

C50H30N4 — CID 158635071

IUPAC2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4)cc3c3c(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cccc32)c(C#N)c1
InChIInChI=1S/C50H30N4/c1-52-39-23-27-45(38(28-39)32-51)54-48-25-21-36(34-14-7-3-8-15-34)30-44(48)50-41(18-11-19-49(50)54)37-22-26-47-43(31-37)42-29-35(33-12-5-2-6-13-33)20-24-46(42)53(47)40-16-9-4-10-17-40/h2-31H
InChIKeyHQSDTPSVWJGQQN-UHFFFAOYSA-N
MW686.82 g/mol
LogP13.30
Rot. Bonds5

About 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile

2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile (PubChem CID 158635071) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
PubChem CID158635071
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4)cc3c3c(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cccc32)c(C#N)c1
InChIInChI=1S/C50H30N4/c1-52-39-23-27-45(38(28-39)32-51)54-48-25-21-36(34-14-7-3-8-15-34)30-44(48)50-41(18-11-19-49(50)54)37-22-26-47-43(31-37)42-29-35(33-12-5-2-6-13-33)20-24-46(42)53(47)40-16-9-4-10-17-40/h2-31H
InChIKeyHQSDTPSVWJGQQN-UHFFFAOYSA-N
XLogP13.30
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 513.30
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

2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
2-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)carbazol-9-yl]-5-isocyanobenzonitrile;3-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile;2-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]-3-isocyanobenzonitrile;2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-3-isocyanobenzonitrile;3-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161101793
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155628253
5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-(2-isocyanocarbazol-9-yl)benzonitrile
CID 155604772
3-[4-[9-(2,5-diphenylphenyl)carbazol-3-yl]phenyl]-9-phenyl-5-(3-phenylphenyl)carbazole
CID 139319565
9-phenyl-3-(9-phenylcarbazol-3-yl)-5-[4-(4-phenylphenyl)phenyl]carbazole
CID 134369783
2-[9-(4-isocyano-2-methylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 160811833
5-isocyano-3-methyl-2-[4-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 159576934
3-[6-[9-(2,5-diphenylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazol-4-yl]benzonitrile
CID 139319666
2-[4-(3-carbazol-9-ylphenyl)phenyl]-5-isocyano-3-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604365
9-phenyl-5-(4-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 170073009

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
The IUPAC name of 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile (CID 158635071) is 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(-c4ccccc4)cc3c3c(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)cccc32)c(C#N)c1.
What is the InChIKey of 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
The InChIKey is HQSDTPSVWJGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-52-39-23-27-45(38(28-39)32-51)54-48-25-21-36(34-14-7-3-8-15-34)30-44(48)50-41(18-11-19-49(50)54)37-22-26-47-43(31-37)42-29-35(33-12-5-2-6-13-33)20-24-46(42)53(47)40-16-9-4-10-17-40/h2-31H.
What are the key properties of 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile?
2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile has a molecular weight of 686.82 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,9-diphenylcarbazol-3-yl)-3-phenylcarbazol-9-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 158635071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).