2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole

C49H30N4 — CID 158455093

IUPAC2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc32)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C49H30N4/c1-50-34-25-28-47(49(31-34)53-43-20-10-6-15-36(43)37-16-7-11-21-44(37)53)52-45-22-12-8-18-39(45)41-29-32(24-27-46(41)52)33-23-26-40-38-17-5-9-19-42(38)51(48(40)30-33)35-13-3-2-4-14-35/h2-31H
InChIKeySZQQCGRWMDJMLG-UHFFFAOYSA-N
MW674.81 g/mol
LogP13.20
Rot. Bonds4

About 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole

2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole (PubChem CID 158455093) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
PubChem CID158455093
Molecular FormulaC49H30N4
Molecular Weight674.81 g/mol
Exact Mass674.25
IUPAC Name2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc32)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C49H30N4/c1-50-34-25-28-47(49(31-34)53-43-20-10-6-15-36(43)37-16-7-11-21-44(37)53)52-45-22-12-8-18-39(45)41-29-32(24-27-46(41)52)33-23-26-40-38-17-5-9-19-42(38)51(48(40)30-33)35-13-3-2-4-14-35/h2-31H
InChIKeySZQQCGRWMDJMLG-UHFFFAOYSA-N
XLogP13.20
TPSA19.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 513.20
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-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
2-[9-(4-isocyano-2-methylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 160811833
3,6-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084405
6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811
6-(4-carbazol-9-ylphenyl)-2,9-diphenylcarbazole
CID 126682018
2,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 166037407

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole (CID 158455093) is 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)ccc32)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is SZQQCGRWMDJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c1-50-34-25-28-47(49(31-34)53-43-20-10-6-15-36(43)37-16-7-11-21-44(37)53)52-45-22-12-8-18-39(45)41-29-32(24-27-46(41)52)33-23-26-40-38-17-5-9-19-42(38)51(48(40)30-33)35-13-3-2-4-14-35/h2-31H.
What are the key properties of 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole?
2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 674.81 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-carbazol-9-yl-4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 158455093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).