1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole

C43H43N2+ — CID 163428019

About 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole

1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole (PubChem CID 163428019) has the molecular formula C43H43N2+ and a molecular weight of 587.83 g/mol. Its IUPAC name is 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole.

Molecular Properties

• Compound Name: 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
• PubChem CID: 163428019
• Molecular Formula: C43H43N2+
• Molecular Weight: 587.83 g/mol
• Exact Mass: 587.34
• IUPAC Name: 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
• SMILES: Cc1ccc2c3c(ccc2c1)N(C)C(=CC=C(C=CC1=[N+](C)c2ccc4cc(C)ccc4c2C1(C)C)c1ccccc1)C3(C)C
• InChI: InChI=1S/C43H43N2/c1-28-14-20-34-32(26-28)16-22-36-40(34)42(3,4)38(44(36)7)24-18-31(30-12-10-9-11-13-30)19-25-39-43(5,6)41-35-21-15-29(2)27-33(35)17-23-37(41)45(39)8/h9-27H,1-8H3/q+1
• InChIKey: KITKLLNCUHHWNC-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

The IUPAC name of 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole (CID 163428019) is 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole.

What is the SMILES notation for 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

The canonical SMILES for 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole is Cc1ccc2c3c(ccc2c1)N(C)C(=CC=C(C=CC1=[N+](C)c2ccc4cc(C)ccc4c2C1(C)C)c1ccccc1)C3(C)C.

What is the InChIKey of 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

The InChIKey is KITKLLNCUHHWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N2/c1-28-14-20-34-32(26-28)16-22-36-40(34)42(3,4)38(44(36)7)24-18-31(30-12-10-9-11-13-30)19-25-39-43(5,6)41-35-21-15-29(2)27-33(35)17-23-37(41)45(39)8/h9-27H,1-8H3/q+1.

What are the key properties of 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole has a molecular weight of 587.83 g/mol, XLogP of 10.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,7-tetramethyl-2-[3-phenyl-5-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole is sourced from PubChem (CID 163428019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).