(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole

C45H48ClNO2 — CID 21339571

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole (PubChem CID 21339571) has the molecular formula C45H48ClNO2 and a molecular weight of 670.34 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole
• PubChem CID: 21339571
• Molecular Formula: C45H48ClNO2
• Molecular Weight: 670.34 g/mol
• Exact Mass: 669.34
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole
• SMILES: COCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H48ClNO2/c1-44(2)38(36(26-28-48-5)37-22-18-30-12-7-9-16-34(30)41(37)44)23-19-32-14-11-15-33(43(32)46)21-25-40-45(3,4)42-35-17-10-8-13-31(35)20-24-39(42)47(40)27-29-49-6/h7-10,12-13,16-25H,11,14-15,26-29H2,1-6H3/b23-19+,33-21+,40-25+
• InChIKey: URWIKPUVULWNGS-PHLXDYKESA-N
• XLogP: 11.56
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.34
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole (CID 21339571) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole is COCCC1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCOC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole?

The InChIKey is URWIKPUVULWNGS-PHLXDYKESA-N. The full InChI is InChI=1S/C45H48ClNO2/c1-44(2)38(36(26-28-48-5)37-22-18-30-12-7-9-16-34(30)41(37)44)23-19-32-14-11-15-33(43(32)46)21-25-40-45(3,4)42-35-17-10-8-13-31(35)20-24-39(42)47(40)27-29-49-6/h7-10,12-13,16-25H,11,14-15,26-29H2,1-6H3/b23-19+,33-21+,40-25+.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole?

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole has a molecular weight of 670.34 g/mol, XLogP of 11.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3-(2-methoxyethyl)-1,1-dimethylcyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-(2-methoxyethyl)-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 21339571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).