(3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine

C36H27N — CID 92856996

IUPAC(3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine
SMILESC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H](c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C36H27N/c1-6-16-27(17-7-1)32-26-37-36(31-24-14-5-15-25-31)35(30-22-12-4-13-23-30)34(29-20-10-3-11-21-29)33(32)28-18-8-2-9-19-28/h1-26,35H/t35-/m0/s1
InChIKeyBMHHJGYDAZHKQN-DHUJRADRSA-N
MW473.62 g/mol
LogP8.93
Rot. Bonds5

About (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine

(3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine (PubChem CID 92856996) has the molecular formula C36H27N and a molecular weight of 473.62 g/mol. Its IUPAC name is (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine.

Molecular Properties

Compound Name(3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine
PubChem CID92856996
Molecular FormulaC36H27N
Molecular Weight473.62 g/mol
Exact Mass473.21
IUPAC Name(3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine
SMILESC1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H](c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C36H27N/c1-6-16-27(17-7-1)32-26-37-36(31-24-14-5-15-25-31)35(30-22-12-4-13-23-30)34(29-20-10-3-11-21-29)33(32)28-18-8-2-9-19-28/h1-26,35H/t35-/m0/s1
InChIKeyBMHHJGYDAZHKQN-DHUJRADRSA-N
XLogP8.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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trimethyl-[(1S,4R)-2,3,5-triphenyl-4-trimethylsilylcyclopent-2-en-1-yl]silane
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2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine
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(2S)-2-(4-fluorophenyl)-3-phenyl-2H-azirine
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Frequently Asked Questions

What is the IUPAC name of (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine?
The IUPAC name of (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine (CID 92856996) is (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine.
What is the SMILES notation for (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine?
The canonical SMILES for (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine is C1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H](c2ccccc2)C(c2ccccc2)=N1.
What is the InChIKey of (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine?
The InChIKey is BMHHJGYDAZHKQN-DHUJRADRSA-N. The full InChI is InChI=1S/C36H27N/c1-6-16-27(17-7-1)32-26-37-36(31-24-14-5-15-25-31)35(30-22-12-4-13-23-30)34(29-20-10-3-11-21-29)33(32)28-18-8-2-9-19-28/h1-26,35H/t35-/m0/s1.
What are the key properties of (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine?
(3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine has a molecular weight of 473.62 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3,4,5,6-pentakis-phenyl-3H-azepine is sourced from PubChem (CID 92856996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).