3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline

C47H54N2 — CID 166015021

About 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline

3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline (PubChem CID 166015021) has the molecular formula C47H54N2 and a molecular weight of 646.96 g/mol. Its IUPAC name is 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline.

Molecular Properties

• Compound Name: 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline
• PubChem CID: 166015021
• Molecular Formula: C47H54N2
• Molecular Weight: 646.96 g/mol
• Exact Mass: 646.43
• IUPAC Name: 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline
• SMILES: Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N2c3ccc(-c4ccccc4)cc3C3(C)CCCCC23C)c1
• InChI: InChI=1S/C47H54N2/c1-33-29-40(48(38-22-18-36(19-23-38)44(2,3)4)39-24-20-37(21-25-39)45(5,6)7)32-41(30-33)49-43-26-17-35(34-15-11-10-12-16-34)31-42(43)46(8)27-13-14-28-47(46,49)9/h10-12,15-26,29-32H,13-14,27-28H2,1-9H3
• InChIKey: VVCWCBWJXNWZSL-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.96
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline?

The IUPAC name of 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline (CID 166015021) is 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline.

What is the SMILES notation for 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline?

The canonical SMILES for 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(N2c3ccc(-c4ccccc4)cc3C3(C)CCCCC23C)c1.

What is the InChIKey of 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline?

The InChIKey is VVCWCBWJXNWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N2/c1-33-29-40(48(38-22-18-36(19-23-38)44(2,3)4)39-24-20-37(21-25-39)45(5,6)7)32-41(30-33)49-43-26-17-35(34-15-11-10-12-16-34)31-42(43)46(8)27-13-14-28-47(46,49)9/h10-12,15-26,29-32H,13-14,27-28H2,1-9H3.

What are the key properties of 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline?

3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline has a molecular weight of 646.96 g/mol, XLogP of 13.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline is sourced from PubChem (CID 166015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).