N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine

C48H57NO — CID 146539485

About N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine

N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine (PubChem CID 146539485) has the molecular formula C48H57NO and a molecular weight of 663.99 g/mol. Its IUPAC name is N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine.

Molecular Properties

• Compound Name: N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine
• PubChem CID: 146539485
• Molecular Formula: C48H57NO
• Molecular Weight: 663.99 g/mol
• Exact Mass: 663.44
• IUPAC Name: N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine
• SMILES: COc1c(C(C)(C)C)cc2c(c1-c1ccc(C(C)(C)C)cc1)C=C(C)C2NC1C(C)=Cc2c1cc1c(c2-c2ccc(C(C)(C)C)cc2)CCC1
• InChI: InChI=1S/C48H57NO/c1-28-24-36-38(26-32-14-13-15-35(32)41(36)30-16-20-33(21-17-30)46(3,4)5)43(28)49-44-29(2)25-37-39(44)27-40(48(9,10)11)45(50-12)42(37)31-18-22-34(23-19-31)47(6,7)8/h16-27,43-44,49H,13-15H2,1-12H3
• InChIKey: JSFATCLLKDUKOM-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.99
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine?

The IUPAC name of N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine (CID 146539485) is N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine.

What is the SMILES notation for N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine?

The canonical SMILES for N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine is COc1c(C(C)(C)C)cc2c(c1-c1ccc(C(C)(C)C)cc1)C=C(C)C2NC1C(C)=Cc2c1cc1c(c2-c2ccc(C(C)(C)C)cc2)CCC1.

What is the InChIKey of N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine?

The InChIKey is JSFATCLLKDUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57NO/c1-28-24-36-38(26-32-14-13-15-35(32)41(36)30-16-20-33(21-17-30)46(3,4)5)43(28)49-44-29(2)25-37-39(44)27-40(48(9,10)11)45(50-12)42(37)31-18-22-34(23-19-31)47(6,7)8/h16-27,43-44,49H,13-15H2,1-12H3.

What are the key properties of N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine?

N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine has a molecular weight of 663.99 g/mol, XLogP of 12.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine is sourced from PubChem (CID 146539485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).