1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine

C41H43ClN2 — CID 89202854

About 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine

1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine (PubChem CID 89202854) has the molecular formula C41H43ClN2 and a molecular weight of 599.26 g/mol. Its IUPAC name is 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine.

Molecular Properties

• Compound Name: 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine
• PubChem CID: 89202854
• Molecular Formula: C41H43ClN2
• Molecular Weight: 599.26 g/mol
• Exact Mass: 598.31
• IUPAC Name: 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine
• SMILES: C=C(/C=C/C1=C(Cl)/C(=C/C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CCC1)C(C)(C)c1c(NC)ccc2ccccc12
• InChI: InChI=1S/C41H43ClN2/c1-27(40(2,3)37-32-17-10-8-13-28(32)21-24-34(37)43-6)19-20-30-15-12-16-31(39(30)42)23-26-36-41(4,5)38-33-18-11-9-14-29(33)22-25-35(38)44(36)7/h8-11,13-14,17-26,43H,1,12,15-16H2,2-7H3/b20-19+,31-23+,36-26-
• InChIKey: DULAPRSLWGORDE-CHWJUECVSA-N
• XLogP: 11.34
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.26
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine?

The IUPAC name of 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine (CID 89202854) is 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine.

What is the SMILES notation for 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine?

The canonical SMILES for 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine is C=C(/C=C/C1=C(Cl)/C(=C/C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CCC1)C(C)(C)c1c(NC)ccc2ccccc12.

What is the InChIKey of 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine?

The InChIKey is DULAPRSLWGORDE-CHWJUECVSA-N. The full InChI is InChI=1S/C41H43ClN2/c1-27(40(2,3)37-32-17-10-8-13-28(32)21-24-34(37)43-6)19-20-30-15-12-16-31(39(30)42)23-26-36-41(4,5)38-33-18-11-9-14-29(33)22-25-35(38)44(36)7/h8-11,13-14,17-26,43H,1,12,15-16H2,2-7H3/b20-19+,31-23+,36-26-.

What are the key properties of 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine?

1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine has a molecular weight of 599.26 g/mol, XLogP of 11.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-5-[(3E)-2-chloro-3-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]-2-methyl-3-methylidenepent-4-en-2-yl]-N-methylnaphthalen-2-amine is sourced from PubChem (CID 89202854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).