5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene

C46H52O — CID 153321034

About 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene

5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene (PubChem CID 153321034) has the molecular formula C46H52O and a molecular weight of 620.92 g/mol. Its IUPAC name is 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene.

Molecular Properties

• Compound Name: 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene
• PubChem CID: 153321034
• Molecular Formula: C46H52O
• Molecular Weight: 620.92 g/mol
• Exact Mass: 620.40
• IUPAC Name: 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene
• SMILES: COc1c(C(C)(C)C)cc2c(c1-c1ccc(C)cc1C)C=C(C)C2C1C(C)=Cc2c1cc1c(c2-c2ccc(C(C)(C)C)cc2)CCC1
• InChI: InChI=1S/C46H52O/c1-26-15-20-33(27(2)21-26)43-36-23-29(4)41(38(36)25-39(44(43)47-11)46(8,9)10)40-28(3)22-35-37(40)24-31-13-12-14-34(31)42(35)30-16-18-32(19-17-30)45(5,6)7/h15-25,40-41H,12-14H2,1-11H3
• InChIKey: NSIONCULIDRIJD-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.92
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene?

The IUPAC name of 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene (CID 153321034) is 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene.

What is the SMILES notation for 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene?

The canonical SMILES for 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene is COc1c(C(C)(C)C)cc2c(c1-c1ccc(C)cc1C)C=C(C)C2C1C(C)=Cc2c1cc1c(c2-c2ccc(C(C)(C)C)cc2)CCC1.

What is the InChIKey of 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene?

The InChIKey is NSIONCULIDRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O/c1-26-15-20-33(27(2)21-26)43-36-23-29(4)41(38(36)25-39(44(43)47-11)46(8,9)10)40-28(3)22-35-37(40)24-31-13-12-14-34(31)42(35)30-16-18-32(19-17-30)45(5,6)7/h15-25,40-41H,12-14H2,1-11H3.

What are the key properties of 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene?

5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene has a molecular weight of 620.92 g/mol, XLogP of 12.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene is sourced from PubChem (CID 153321034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).