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

C44H36N2 — CID 18740114

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

11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine (PubChem CID 18740114) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine
• PubChem CID: 18740114
• Molecular Formula: C44H36N2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.29
• IUPAC Name: 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine
• SMILES: CC1=C(C)c2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5C(C)=C(C)c5ccccc54)cc3)cc2)c2ccccc21
• InChI: InChI=1S/C44H36N2/c1-29-30(2)38-14-6-10-18-42(38)45(41-17-9-5-13-37(29)41)35-25-21-33(22-26-35)34-23-27-36(28-24-34)46-43-19-11-7-15-39(43)31(3)32(4)40-16-8-12-20-44(40)46/h5-28H,1-4H3
• InChIKey: VQJJABKGUJHGAD-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine?

The IUPAC name of 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine (CID 18740114) is 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine.

What is the SMILES notation for 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine?

The canonical SMILES for 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine is CC1=C(C)c2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5C(C)=C(C)c5ccccc54)cc3)cc2)c2ccccc21.

What is the InChIKey of 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine?

The InChIKey is VQJJABKGUJHGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2/c1-29-30(2)38-14-6-10-18-42(38)45(41-17-9-5-13-37(29)41)35-25-21-33(22-26-35)34-23-27-36(28-24-34)46-43-19-11-7-15-39(43)31(3)32(4)40-16-8-12-20-44(40)46/h5-28H,1-4H3.

What are the key properties of 11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine?

11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine has a molecular weight of 592.79 g/mol, XLogP of 12.82, 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-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine is sourced from PubChem (CID 18740114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).