2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole

C40H43ClN2 — CID 72660113

About 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole

2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole (PubChem CID 72660113) has the molecular formula C40H43ClN2 and a molecular weight of 587.25 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole
• PubChem CID: 72660113
• Molecular Formula: C40H43ClN2
• Molecular Weight: 587.25 g/mol
• Exact Mass: 586.31
• IUPAC Name: 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole
• SMILES: CN1c2ccc3ccccc3c2C(C)(C)C1C=CC1=C(Cl)C(=CCC2N(C)c3ccc4ccccc4c3C2(C)C)CCC1
• InChI: InChI=1S/C40H43ClN2/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h7-10,12-13,16-24,34-35H,11,14-15,25H2,1-6H3
• InChIKey: UGLAKSCKZOIFLC-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.25
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole?

The IUPAC name of 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole (CID 72660113) is 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole is CN1c2ccc3ccccc3c2C(C)(C)C1C=CC1=C(Cl)C(=CCC2N(C)c3ccc4ccccc4c3C2(C)C)CCC1.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole?

The InChIKey is UGLAKSCKZOIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN2/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h7-10,12-13,16-24,34-35H,11,14-15,25H2,1-6H3.

What are the key properties of 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole?

2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole has a molecular weight of 587.25 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(1,1,3-trimethyl-2H-benzo[e]indol-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethyl]-1,1,3-trimethyl-2H-benzo[e]indole is sourced from PubChem (CID 72660113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).