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

C54H64ClN3 — CID 155433420

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

3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline (PubChem CID 155433420) has the molecular formula C54H64ClN3 and a molecular weight of 790.58 g/mol. Its IUPAC name is 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline.

Molecular Properties

• Compound Name: 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline
• PubChem CID: 155433420
• Molecular Formula: C54H64ClN3
• Molecular Weight: 790.58 g/mol
• Exact Mass: 789.48
• IUPAC Name: 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccccc4C4(C)CCCCC34C)c(Cl)c(N3c4ccccc4C4(C)CCCCC34C)c2)cc1
• InChI: InChI=1S/C54H64ClN3/c1-49(2,3)37-23-27-39(28-24-37)56(40-29-25-38(26-30-40)50(4,5)6)41-35-46(57-44-21-13-11-19-42(44)51(7)31-15-17-33-53(51,57)9)48(55)47(36-41)58-45-22-14-12-20-43(45)52(8)32-16-18-34-54(52,58)10/h11-14,19-30,35-36H,15-18,31-34H2,1-10H3
• InChIKey: YYVGIHZFUURXRE-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.58
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline (CID 155433420) is 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline.

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

The canonical SMILES for 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N3c4ccccc4C4(C)CCCCC34C)c(Cl)c(N3c4ccccc4C4(C)CCCCC34C)c2)cc1.

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

The InChIKey is YYVGIHZFUURXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64ClN3/c1-49(2,3)37-23-27-39(28-24-37)56(40-29-25-38(26-30-40)50(4,5)6)41-35-46(57-44-21-13-11-19-42(44)51(7)31-15-17-33-53(51,57)9)48(55)47(36-41)58-45-22-14-12-20-43(45)52(8)32-16-18-34-54(52,58)10/h11-14,19-30,35-36H,15-18,31-34H2,1-10H3.

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

3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline has a molecular weight of 790.58 g/mol, XLogP of 15.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline is sourced from PubChem (CID 155433420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).