(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole

C47H46N2O+2 — CID 58647340

About (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole

(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole (PubChem CID 58647340) has the molecular formula C47H46N2O+2 and a molecular weight of 654.90 g/mol. Its IUPAC name is (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole.

Molecular Properties

• Compound Name: (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
• PubChem CID: 58647340
• Molecular Formula: C47H46N2O+2
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.36
• IUPAC Name: (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole
• SMILES: Cc1ccc(OC2=C(/[C+]=C\C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1
• InChI: InChI=1S/C47H46N2O/c1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7/h8-11,13-14,17-23,25-30H,12,15-16H2,1-7H3/q+2
• InChIKey: XIMCIGCYEHWBLP-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The IUPAC name of (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole (CID 58647340) is (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole.

What is the SMILES notation for (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The canonical SMILES for (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole is Cc1ccc(OC2=C(/[C+]=C\C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.

What is the InChIKey of (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

The InChIKey is XIMCIGCYEHWBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O/c1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7/h8-11,13-14,17-23,25-30H,12,15-16H2,1-7H3/q+2.

What are the key properties of (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole?

(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole has a molecular weight of 654.90 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole is sourced from PubChem (CID 58647340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).