3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole

C53H32N2 — CID 158711689

IUPAC3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C53H32N2/c1-54-38-27-29-53-51(31-38)50-30-37(26-28-52(50)55(53)39-14-3-2-4-15-39)34-22-24-36(25-23-34)46-32-48-45-20-10-9-19-44(45)47(33-49(48)43-18-8-7-17-42(43)46)41-21-11-13-35-12-5-6-16-40(35)41/h2-33H
InChIKeyVAONNKDDWUQOEC-UHFFFAOYSA-N
MW696.85 g/mol
LogP14.95
Rot. Bonds4

About 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole

3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole (PubChem CID 158711689) has the molecular formula C53H32N2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
PubChem CID158711689
Molecular FormulaC53H32N2
Molecular Weight696.85 g/mol
Exact Mass696.26
IUPAC Name3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C53H32N2/c1-54-38-27-29-53-51(31-38)50-30-37(26-28-52(50)55(53)39-14-3-2-4-15-39)34-22-24-36(25-23-34)46-32-48-45-20-10-9-19-44(45)47(33-49(48)43-18-8-7-17-42(43)46)41-21-11-13-35-12-5-6-16-40(35)41/h2-33H
InChIKeyVAONNKDDWUQOEC-UHFFFAOYSA-N
XLogP14.95
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158623914
4-(4-naphthalen-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 59282038
3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158734297
2-(4-chrysen-6-ylphenyl)-9-phenyl-6-(21-phenyl-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl)carbazole
CID 137458851
3,9-bis(4-naphthalen-1-ylphenyl)carbazole;3-(4-naphthalen-1-ylphenyl)-9-(3-phenylphenyl)carbazole
CID 157309871
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(7,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(6,9-diphenylcarbazol-3-yl)-6-naphthalen-1-yl-9-phenylcarbazole
CID 157256815
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]-9-(4-phenylphenyl)carbazole
CID 118972103
3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 160621949
9-(4-naphthalen-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-6-phenylcarbazole
CID 177074708

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole (CID 158711689) is 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc3)ccc1n2-c1ccccc1.
What is the InChIKey of 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole?
The InChIKey is VAONNKDDWUQOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2/c1-54-38-27-29-53-51(31-38)50-30-37(26-28-52(50)55(53)39-14-3-2-4-15-39)34-22-24-36(25-23-34)46-32-48-45-20-10-9-19-44(45)47(33-49(48)43-18-8-7-17-42(43)46)41-21-11-13-35-12-5-6-16-40(35)41/h2-33H.
What are the key properties of 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole?
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole has a molecular weight of 696.85 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 158711689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).