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

C40H41N2+ — CID 174059195

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

1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole (PubChem CID 174059195) has the molecular formula C40H41N2+ and a molecular weight of 549.78 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole
• PubChem CID: 174059195
• Molecular Formula: C40H41N2+
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.33
• IUPAC Name: 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole
• SMILES: CN1C(=CC=C2C=C(C=CC3=[N+](C)c4c(ccc5ccccc45)C3(C)C)CCC2)C(C)(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C40H41N2/c1-39(2)33-22-20-29-14-7-9-16-31(29)37(33)41(5)35(39)24-18-27-12-11-13-28(26-27)19-25-36-40(3,4)34-23-21-30-15-8-10-17-32(30)38(34)42(36)6/h7-10,14-26H,11-13H2,1-6H3/q+1
• InChIKey: CIFUKOCGTNFLTI-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole (CID 174059195) is 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole.

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

The canonical SMILES for 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole is CN1C(=CC=C2C=C(C=CC3=[N+](C)c4c(ccc5ccccc45)C3(C)C)CCC2)C(C)(C)c2ccc3ccccc3c21.

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

The InChIKey is CIFUKOCGTNFLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N2/c1-39(2)33-22-20-29-14-7-9-16-31(29)37(33)41(5)35(39)24-18-27-12-11-13-28(26-27)19-25-36-40(3,4)34-23-21-30-15-8-10-17-32(30)38(34)42(36)6/h7-10,14-26H,11-13H2,1-6H3/q+1.

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

1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole has a molecular weight of 549.78 g/mol, XLogP of 9.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole is sourced from PubChem (CID 174059195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).