N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine

C40H32N2 — CID 166866290

About N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine

N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine (PubChem CID 166866290) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine
• PubChem CID: 166866290
• Molecular Formula: C40H32N2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine
• SMILES: C#Cc1c(/C(C)=C\C)c2c3ccccc3ccc2n1-c1ccc(-c2ccc(C(=C)/N=C(\C)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H32N2/c1-6-27(3)39-37(7-2)42(38-26-23-34-15-11-12-16-36(34)40(38)39)35-24-21-33(22-25-35)32-19-17-31(18-20-32)29(5)41-28(4)30-13-9-8-10-14-30/h2,6,8-26H,5H2,1,3-4H3/b27-6-,41-28+
• InChIKey: HTIKJKYSMVJTMD-SZVYJGDMSA-N
• XLogP: 10.34
• TPSA: 17.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine?

The IUPAC name of N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine (CID 166866290) is N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine.

What is the SMILES notation for N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine?

The canonical SMILES for N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine is C#Cc1c(/C(C)=C\C)c2c3ccccc3ccc2n1-c1ccc(-c2ccc(C(=C)/N=C(\C)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine?

The InChIKey is HTIKJKYSMVJTMD-SZVYJGDMSA-N. The full InChI is InChI=1S/C40H32N2/c1-6-27(3)39-37(7-2)42(38-26-23-34-15-11-12-16-36(34)40(38)39)35-24-21-33(22-25-35)32-19-17-31(18-20-32)29(5)41-28(4)30-13-9-8-10-14-30/h2,6,8-26H,5H2,1,3-4H3/b27-6-,41-28+.

What are the key properties of N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine?

N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine has a molecular weight of 540.71 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine is sourced from PubChem (CID 166866290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).