(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole

C41H45N — CID 122536701

About (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole

(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole (PubChem CID 122536701) has the molecular formula C41H45N and a molecular weight of 551.82 g/mol. Its IUPAC name is (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole.

Molecular Properties

• Compound Name: (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
• PubChem CID: 122536701
• Molecular Formula: C41H45N
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.36
• IUPAC Name: (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
• SMILES: C=C(/C=C/C=C/C=C/C=C1/N(CCCC)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(C)ccc2ccccc12
• InChI: InChI=1S/C41H45N/c1-8-9-29-42-36-28-27-33-21-16-18-23-35(33)39(36)41(6,7)37(42)24-14-12-10-11-13-19-31(3)40(4,5)38-30(2)25-26-32-20-15-17-22-34(32)38/h10-28H,3,8-9,29H2,1-2,4-7H3/b11-10+,14-12+,19-13+,37-24+
• InChIKey: FEPKJOPWJFHMMQ-XUNBVSFQSA-N
• XLogP: 11.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole?

The IUPAC name of (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole (CID 122536701) is (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole.

What is the SMILES notation for (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole?

The canonical SMILES for (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole is C=C(/C=C/C=C/C=C/C=C1/N(CCCC)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c(C)ccc2ccccc12.

What is the InChIKey of (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole?

The InChIKey is FEPKJOPWJFHMMQ-XUNBVSFQSA-N. The full InChI is InChI=1S/C41H45N/c1-8-9-29-42-36-28-27-33-21-16-18-23-35(33)39(36)41(6,7)37(42)24-14-12-10-11-13-19-31(3)40(4,5)38-30(2)25-26-32-20-15-17-22-34(32)38/h10-28H,3,8-9,29H2,1-2,4-7H3/b11-10+,14-12+,19-13+,37-24+.

What are the key properties of (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole?

(2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole has a molecular weight of 551.82 g/mol, XLogP of 11.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-butyl-1,1-dimethyl-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole is sourced from PubChem (CID 122536701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).