5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine

C48H42N2 — CID 123595333

IUPAC5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine
SMILESCC1c2c3c(c4ccccc4c2C=CC1c1cccc(C2=C(c4cc(-c5ccncc5)cc(C5C=CN=CCC5)c4)CCC=C2)c1)C=CCC3
InChIInChI=1S/C48H42N2/c1-32-40(19-20-47-45-17-5-4-15-43(45)44-16-6-7-18-46(44)48(32)47)35-10-8-11-36(28-35)41-13-2-3-14-42(41)39-30-37(33-12-9-24-49-25-21-33)29-38(31-39)34-22-26-50-27-23-34/h2,4-6,8,10-11,13,15-17,19-33,40H,3,7,9,12,14,18H2,1H3
InChIKeyHQSQZSFLUQOWOL-UHFFFAOYSA-N
MW646.88 g/mol
LogP12.50
Rot. Bonds5

About 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine

5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine (PubChem CID 123595333) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine
PubChem CID123595333
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC Name5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine
SMILESCC1c2c3c(c4ccccc4c2C=CC1c1cccc(C2=C(c4cc(-c5ccncc5)cc(C5C=CN=CCC5)c4)CCC=C2)c1)C=CCC3
InChIInChI=1S/C48H42N2/c1-32-40(19-20-47-45-17-5-4-15-43(45)44-16-6-7-18-46(44)48(32)47)35-10-8-11-36(28-35)41-13-2-3-14-42(41)39-30-37(33-12-9-24-49-25-21-33)29-38(31-39)34-22-26-50-27-23-34/h2,4-6,8,10-11,13,15-17,19-33,40H,3,7,9,12,14,18H2,1H3
InChIKeyHQSQZSFLUQOWOL-UHFFFAOYSA-N
XLogP12.50
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine?
The IUPAC name of 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine (CID 123595333) is 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine.
What is the SMILES notation for 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine?
The canonical SMILES for 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine is CC1c2c3c(c4ccccc4c2C=CC1c1cccc(C2=C(c4cc(-c5ccncc5)cc(C5C=CN=CCC5)c4)CCC=C2)c1)C=CCC3.
What is the InChIKey of 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine?
The InChIKey is HQSQZSFLUQOWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2/c1-32-40(19-20-47-45-17-5-4-15-43(45)44-16-6-7-18-46(44)48(32)47)35-10-8-11-36(28-35)41-13-2-3-14-42(41)39-30-37(33-12-9-24-49-25-21-33)29-38(31-39)34-22-26-50-27-23-34/h2,4-6,8,10-11,13,15-17,19-33,40H,3,7,9,12,14,18H2,1H3.
What are the key properties of 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine?
5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine has a molecular weight of 646.88 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[3-(1-methyl-1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]-5-pyridin-4-ylphenyl]-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).