11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane

C44H44N2 — CID 144775354

About 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane

11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane (PubChem CID 144775354) has the molecular formula C44H44N2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane.

Molecular Properties

• Compound Name: 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane
• PubChem CID: 144775354
• Molecular Formula: C44H44N2
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.35
• IUPAC Name: 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane
• SMILES: C/C=C1/C=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)cc2)/C1=C/C.CC.CC
• InChI: InChI=1S/C40H32N2.2C2H6/c1-3-29-17-18-32-11-5-8-14-38(32)41(37(29)4-2)35-25-21-30(22-26-35)31-23-27-36(28-24-31)42-39-15-9-6-12-33(39)19-20-34-13-7-10-16-40(34)42;2*1-2/h3-28H,1-2H3;2*1-2H3/b29-3-,37-4+
• InChIKey: QHQXGQUXVSNODR-NMTCSUTCSA-N
• XLogP: 13.37
• 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	600.85
LogP ≤ 5	13.37
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-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane?

The IUPAC name of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane (CID 144775354) is 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane.

What is the SMILES notation for 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane?

The canonical SMILES for 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane is C/C=C1/C=Cc2ccccc2N(c2ccc(-c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)cc2)/C1=C/C.CC.CC.

What is the InChIKey of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane?

The InChIKey is QHQXGQUXVSNODR-NMTCSUTCSA-N. The full InChI is InChI=1S/C40H32N2.2C2H6/c1-3-29-17-18-32-11-5-8-14-38(32)41(37(29)4-2)35-25-21-30(22-26-35)31-23-27-36(28-24-31)42-39-15-9-6-12-33(39)19-20-34-13-7-10-16-40(34)42;2*1-2/h3-28H,1-2H3;2*1-2H3/b29-3-,37-4+;;.

What are the key properties of 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane?

11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane has a molecular weight of 600.85 g/mol, XLogP of 13.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane is sourced from PubChem (CID 144775354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).