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

C45H51N — CID 170393691

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

(2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole (PubChem CID 170393691) has the molecular formula C45H51N and a molecular weight of 605.91 g/mol. Its IUPAC name is (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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: (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole
• PubChem CID: 170393691
• Molecular Formula: C45H51N
• Molecular Weight: 605.91 g/mol
• Exact Mass: 605.40
• IUPAC Name: (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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)CCCCCN1/C(=C\C=C\C=C\C=C\C(=C)C(C)(C)c2c(C)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H51N/c1-33(2)21-13-12-20-32-46-40-31-30-37-24-17-19-26-39(37)43(40)45(7,8)41(46)27-15-11-9-10-14-22-35(4)44(5,6)42-34(3)28-29-36-23-16-18-25-38(36)42/h9-11,14-19,22-31H,1,4,12-13,20-21,32H2,2-3,5-8H3/b10-9+,15-11+,22-14+,41-27-
• InChIKey: YDSNMIAGBPYRNY-MBIPFVKBSA-N
• XLogP: 12.62
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.91
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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 (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-2-[(2E,4E,6E)-9-methyl-8-methylidene-9-(2-methylnaphthalen-1-yl)deca-2,4,6-trienylidene]benzo[e]indole (CID 170393691) is (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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 (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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 (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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)CCCCCN1/C(=C\C=C\C=C\C=C\C(=C)C(C)(C)c2c(C)ccc3ccccc23)C(C)(C)c2c1ccc1ccccc21.

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

The InChIKey is YDSNMIAGBPYRNY-MBIPFVKBSA-N. The full InChI is InChI=1S/C45H51N/c1-33(2)21-13-12-20-32-46-40-31-30-37-24-17-19-26-39(37)43(40)45(7,8)41(46)27-15-11-9-10-14-22-35(4)44(5,6)42-34(3)28-29-36-23-16-18-25-38(36)42/h9-11,14-19,22-31H,1,4,12-13,20-21,32H2,2-3,5-8H3/b10-9+,15-11+,22-14+,41-27-.

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

(2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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 605.91 g/mol, XLogP of 12.62, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,1-dimethyl-3-(6-methylhept-6-enyl)-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 170393691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).