6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine

C43H45NO — CID 144918694

About 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine

6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine (PubChem CID 144918694) has the molecular formula C43H45NO and a molecular weight of 591.84 g/mol. Its IUPAC name is 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine
• PubChem CID: 144918694
• Molecular Formula: C43H45NO
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.35
• IUPAC Name: 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine
• SMILES: C=C(CCC(=C)N(Cc1ccc2ccc(C)c3cc/c(=C/C)c1c23)c1cccc2c1oc1c(C3CCCC3)cccc12)C(C)C
• InChI: InChI=1S/C43H45NO/c1-7-31-24-25-35-29(5)19-21-33-22-23-34(40(31)41(33)35)26-44(30(6)20-18-28(4)27(2)3)39-17-11-16-38-37-15-10-14-36(32-12-8-9-13-32)42(37)45-43(38)39/h7,10-11,14-17,19,21-25,27,32H,4,6,8-9,12-13,18,20,26H2,1-3,5H3/b31-7-
• InChIKey: YGFWTHBAOJCBSY-WXWNMJPKSA-N
• XLogP: 11.89
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine?

The IUPAC name of 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine (CID 144918694) is 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine.

What is the SMILES notation for 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine?

The canonical SMILES for 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine is C=C(CCC(=C)N(Cc1ccc2ccc(C)c3cc/c(=C/C)c1c23)c1cccc2c1oc1c(C3CCCC3)cccc12)C(C)C.

What is the InChIKey of 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine?

The InChIKey is YGFWTHBAOJCBSY-WXWNMJPKSA-N. The full InChI is InChI=1S/C43H45NO/c1-7-31-24-25-35-29(5)19-21-33-22-23-34(40(31)41(33)35)26-44(30(6)20-18-28(4)27(2)3)39-17-11-16-38-37-15-10-14-36(32-12-8-9-13-32)42(37)45-43(38)39/h7,10-11,14-17,19,21-25,27,32H,4,6,8-9,12-13,18,20,26H2,1-3,5H3/b31-7-.

What are the key properties of 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine?

6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine has a molecular weight of 591.84 g/mol, XLogP of 11.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-N-[[(9Z)-9-ethylidene-6-methylphenalen-1-yl]methyl]-N-(6-methyl-5-methylidenehept-1-en-2-yl)dibenzofuran-4-amine is sourced from PubChem (CID 144918694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).