ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole

C41H40N2 — CID 143060434

About ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole

ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole (PubChem CID 143060434) has the molecular formula C41H40N2 and a molecular weight of 560.78 g/mol. Its IUPAC name is ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole.

Molecular Properties

• Compound Name: ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole
• PubChem CID: 143060434
• Molecular Formula: C41H40N2
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.32
• IUPAC Name: ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole
• SMILES: C=CC(C)Cc1c(C)c2ccccc2n1-c1ccc(-c2ccc(-n3c4c(c5ccccc53)C=CC=CC4)cc2)cc1.CC
• InChI: InChI=1S/C39H34N2.C2H6/c1-4-27(2)26-39-28(3)33-12-8-10-16-36(33)41(39)32-24-20-30(21-25-32)29-18-22-31(23-19-29)40-37-15-7-5-6-13-34(37)35-14-9-11-17-38(35)40;1-2/h4-14,16-25,27H,1,15,26H2,2-3H3;1-2H3
• InChIKey: MTLWYRDRGXPLGS-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	11.07
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 ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole?

The IUPAC name of ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole (CID 143060434) is ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole.

What is the SMILES notation for ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole?

The canonical SMILES for ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole is C=CC(C)Cc1c(C)c2ccccc2n1-c1ccc(-c2ccc(-n3c4c(c5ccccc53)C=CC=CC4)cc2)cc1.CC.

What is the InChIKey of ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole?

The InChIKey is MTLWYRDRGXPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2.C2H6/c1-4-27(2)26-39-28(3)33-12-8-10-16-36(33)41(39)32-24-20-30(21-25-32)29-18-22-31(23-19-29)40-37-15-7-5-6-13-34(37)35-14-9-11-17-38(35)40;1-2/h4-14,16-25,27H,1,15,26H2,2-3H3;1-2H3.

What are the key properties of ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole?

ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole has a molecular weight of 560.78 g/mol, XLogP of 11.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[4-[4-[3-methyl-2-(2-methylbut-3-enyl)indol-1-yl]phenyl]phenyl]-6H-cyclohepta[b]indole is sourced from PubChem (CID 143060434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).