diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium

C45H48N3+ — CID 152774344

About diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium

diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium (PubChem CID 152774344) has the molecular formula C45H48N3+ and a molecular weight of 630.90 g/mol. Its IUPAC name is diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium.

Molecular Properties

• Compound Name: diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
• PubChem CID: 152774344
• Molecular Formula: C45H48N3+
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.38
• IUPAC Name: diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C
• InChI: InChI=1S/C45H48N3/c1-31-19-25-39-37(29-31)44(3,4)41(46(39)7)27-23-33-21-22-34(24-28-42-45(5,6)38-30-32(2)20-26-40(38)47(42)8)43(33)48(35-15-11-9-12-16-35)36-17-13-10-14-18-36/h9-20,23-30H,21-22H2,1-8H3/q+1
• InChIKey: NIVPLFUBQMJSIT-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?

The IUPAC name of diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium (CID 152774344) is diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium.

What is the SMILES notation for diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?

The canonical SMILES for diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C.

What is the InChIKey of diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?

The InChIKey is NIVPLFUBQMJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N3/c1-31-19-25-39-37(29-31)44(3,4)41(46(39)7)27-23-33-21-22-34(24-28-42-45(5,6)38-30-32(2)20-26-40(38)47(42)8)43(33)48(35-15-11-9-12-16-35)36-17-13-10-14-18-36/h9-20,23-30H,21-22H2,1-8H3/q+1.

What are the key properties of diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?

diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium has a molecular weight of 630.90 g/mol, XLogP of 10.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium is sourced from PubChem (CID 152774344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).