5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline

C37H22N4 — CID 153433572

IUPAC5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5cc6cccnc6c6ncccc56)cc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C37H22N4/c1-38-28-15-11-24(12-16-28)25-13-17-30-31-18-14-26(23-35(31)41(34(30)22-25)29-8-3-2-4-9-29)33-21-27-7-5-19-39-36(27)37-32(33)10-6-20-40-37/h2-23H
InChIKeyMNHPZQAYURYCHS-UHFFFAOYSA-N
MW522.61 g/mol
LogP9.76
Rot. Bonds3

About 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline

5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline (PubChem CID 153433572) has the molecular formula C37H22N4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline
PubChem CID153433572
Molecular FormulaC37H22N4
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5cc6cccnc6c6ncccc56)cc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C37H22N4/c1-38-28-15-11-24(12-16-28)25-13-17-30-31-18-14-26(23-35(31)41(34(30)22-25)29-8-3-2-4-9-29)33-21-27-7-5-19-39-36(27)37-32(33)10-6-20-40-37/h2-23H
InChIKeyMNHPZQAYURYCHS-UHFFFAOYSA-N
XLogP9.76
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[7-(3,5-dipyridin-2-ylphenyl)pyren-2-yl]phenyl]-7-isocyano-9-phenylcarbazole;2-isocyano-9-phenyl-7-[4-[7-(4-quinolin-8-ylphenyl)pyren-2-yl]phenyl]carbazole
CID 161445805
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
18-[4-(6-isocyano-9-phenylcarbazol-3-yl)naphthalen-1-yl]-22-phenyl-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 140795168
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
2-isocyano-7-[4-(7-naphthalen-2-ylpyren-2-yl)phenyl]-9-phenylcarbazole
CID 140820321
2-[9-(3-carbazol-9-yl-5-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123239087
2-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole
CID 123166429
2-isocyano-9-phenyl-7-(7-phenylpyren-2-yl)carbazole;2-isocyano-9-phenyl-7-pyren-2-ylcarbazole;2-isocyano-9-phenyl-7-(7-pyridin-3-ylpyren-2-yl)carbazole
CID 160942314
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
5-phenyl-9-(9-phenylcarbazol-2-yl)pyrido[3,2-b]indole
CID 118587992
8-(9-phenylcarbazol-2-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;8-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-(3-phenylphenyl)-8-[9-(4-phenylphenyl)carbazol-2-yl]pyrido[3,2-b]indole
CID 161395661

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline?
The IUPAC name of 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline (CID 153433572) is 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline?
The canonical SMILES for 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline is [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5cc6cccnc6c6ncccc56)cc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline?
The InChIKey is MNHPZQAYURYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4/c1-38-28-15-11-24(12-16-28)25-13-17-30-31-18-14-26(23-35(31)41(34(30)22-25)29-8-3-2-4-9-29)33-21-27-7-5-19-39-36(27)37-32(33)10-6-20-40-37/h2-23H.
What are the key properties of 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline?
5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline has a molecular weight of 522.61 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-isocyanophenyl)-9-phenylcarbazol-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 153433572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).