(Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole

C66H52N8OS — CID 144724850

About (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole

(Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole (PubChem CID 144724850) has the molecular formula C66H52N8OS and a molecular weight of 1005.26 g/mol. Its IUPAC name is (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole.

Molecular Properties

• Compound Name: (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole
• PubChem CID: 144724850
• Molecular Formula: C66H52N8OS
• Molecular Weight: 1005.26 g/mol
• Exact Mass: 1004.40
• IUPAC Name: (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole
• SMILES: C/C=C\C.[H]/N=C(/C/C(=N\[H])c1ccnn1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4c5ccccc5oc43)s2)cc1
• InChI: InChI=1S/C32H20N4OS.C30H24N4.C4H8/c1-3-11-21(12-4-1)30-33-34-31(22-13-5-2-6-14-22)36(30)28-20-19-27(38-28)35-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)37-32(29)35;31-28(24-14-8-3-9-15-24)21-29(32)30-16-17-33-34(30)27-19-25(22-10-4-1-5-11-22)18-26(20-27)23-12-6-2-7-13-23;1-3-4-2/h1-20H;1-20,31-32H,21H2;3-4H,1-2H3/b;31-28-,32-29+;4-3-
• InChIKey: XVNLUTYQNOCTHW-NNPYAXIRSA-N
• XLogP: 17.12
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.26
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?

The IUPAC name of (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole (CID 144724850) is (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole.

What is the SMILES notation for (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?

The canonical SMILES for (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole is C/C=C\C.[H]/N=C(/C/C(=N\[H])c1ccnn1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1.c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4ccccc4c4c5ccccc5oc43)s2)cc1.

What is the InChIKey of (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?

The InChIKey is XVNLUTYQNOCTHW-NNPYAXIRSA-N. The full InChI is InChI=1S/C32H20N4OS.C30H24N4.C4H8/c1-3-11-21(12-4-1)30-33-34-31(22-13-5-2-6-14-22)36(30)28-20-19-27(38-28)35-25-17-9-7-15-23(25)29-24-16-8-10-18-26(24)37-32(29)35;31-28(24-14-8-3-9-15-24)21-29(32)30-16-17-33-34(30)27-19-25(22-10-4-1-5-11-22)18-26(20-27)23-12-6-2-7-13-23;1-3-4-2/h1-20H;1-20,31-32H,21H2;3-4H,1-2H3/b;31-28-,32-29+;4-3-.

What are the key properties of (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole?

(Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole has a molecular weight of 1005.26 g/mol, XLogP of 17.12, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;1-[2-(3,5-diphenylphenyl)pyrazol-3-yl]-3-phenylpropane-1,3-diimine;6-[5-(3,5-diphenyl-1,2,4-triazol-4-yl)thiophen-2-yl]-[1]benzofuro[2,3-b]indole is sourced from PubChem (CID 144724850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).