11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine

C40H30N2 — CID 100915206

IUPAC11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)cc2)c2ccccc21
InChIInChI=1S/C40H30N2/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42/h1-18,21-28H,19-20H2
InChIKeyQGKGNWWHEHCCRV-UHFFFAOYSA-N
MW538.69 g/mol
LogP10.88
Rot. Bonds3

About 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine

11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine (PubChem CID 100915206) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
PubChem CID100915206
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
SMILESC1=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)cc2)c2ccccc21
InChIInChI=1S/C40H30N2/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42/h1-18,21-28H,19-20H2
InChIKeyQGKGNWWHEHCCRV-UHFFFAOYSA-N
XLogP10.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine?
The IUPAC name of 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine (CID 100915206) is 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine is C1=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5CCc5ccccc54)cc3)cc2)c2ccccc21.
What is the InChIKey of 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine?
The InChIKey is QGKGNWWHEHCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42/h1-18,21-28H,19-20H2.
What are the key properties of 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine?
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine has a molecular weight of 538.69 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine is sourced from PubChem (CID 100915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).