5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole

C43H26N4 — CID 153485325

IUPAC5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole
SMILES[C-]#[N+]c1ccc(-c2nc3ccccc3nc2-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc4ccccc4cc32)cc1
InChIInChI=1S/C43H26N4/c1-44-35-22-19-31(20-23-35)42-43(46-39-14-8-7-13-38(39)45-42)47-40-24-21-34(30-17-15-29(16-18-30)28-9-3-2-4-10-28)26-36(40)37-25-32-11-5-6-12-33(32)27-41(37)47/h2-27H
InChIKeyBBZGROKHTRFQNW-UHFFFAOYSA-N
MW598.71 g/mol
LogP11.43
Rot. Bonds4

About 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole

5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole (PubChem CID 153485325) has the molecular formula C43H26N4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole.

Molecular Properties

Compound Name5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole
PubChem CID153485325
Molecular FormulaC43H26N4
Molecular Weight598.71 g/mol
Exact Mass598.22
IUPAC Name5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole
SMILES[C-]#[N+]c1ccc(-c2nc3ccccc3nc2-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc4ccccc4cc32)cc1
InChIInChI=1S/C43H26N4/c1-44-35-22-19-31(20-23-35)42-43(46-39-14-8-7-13-38(39)45-42)47-40-24-21-34(30-17-15-29(16-18-30)28-9-3-2-4-10-28)26-36(40)37-25-32-11-5-6-12-33(32)27-41(37)47/h2-27H
InChIKeyBBZGROKHTRFQNW-UHFFFAOYSA-N
XLogP11.43
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 511.43
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-[3,7-diphenyl-6-(4-phenylphenyl)quinoxalin-2-yl]-2-phenylbenzo[b]carbazole
CID 146540047
5-(3-phenanthren-2-ylquinoxalin-2-yl)-2-phenylbenzo[b]carbazole
CID 146539824
2-(9-phenylcarbazol-3-yl)-5-[3-(3-phenylphenyl)quinoxalin-2-yl]benzo[b]carbazole
CID 155114403
2-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole
CID 157299308
2-benzo[c]carbazol-7-yl-5-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[b]carbazole
CID 146375178
2-phenyl-5-[2-[4-(4-phenylphenyl)phenyl]quinazolin-4-yl]benzo[b]carbazole
CID 146540295
2-(9-naphthalen-2-ylcarbazol-2-yl)-5-(3-naphthalen-2-ylquinoxalin-2-yl)benzo[b]carbazole
CID 155114289
9-(3-carbazol-9-yl-5,6-diphenylpyrazin-2-yl)-3-isocyanocarbazole
CID 158102925
3-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]-9-pyridin-2-ylcarbazole
CID 135194976
1-carbazol-9-yl-5-[3-(3-phenylphenyl)quinoxalin-2-yl]benzo[b]carbazole
CID 155114249
11-phenyl-8-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 155114491
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole?
The IUPAC name of 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole (CID 153485325) is 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole.
What is the SMILES notation for 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole?
The canonical SMILES for 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole is [C-]#[N+]c1ccc(-c2nc3ccccc3nc2-n2c3ccc(-c4ccc(-c5ccccc5)cc4)cc3c3cc4ccccc4cc32)cc1.
What is the InChIKey of 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole?
The InChIKey is BBZGROKHTRFQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4/c1-44-35-22-19-31(20-23-35)42-43(46-39-14-8-7-13-38(39)45-42)47-40-24-21-34(30-17-15-29(16-18-30)28-9-3-2-4-10-28)26-36(40)37-25-32-11-5-6-12-33(32)27-41(37)47/h2-27H.
What are the key properties of 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole?
5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole has a molecular weight of 598.71 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-isocyanophenyl)quinoxalin-2-yl]-2-(4-phenylphenyl)benzo[b]carbazole is sourced from PubChem (CID 153485325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).