N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline

C40H42N2 — CID 167136634

IUPACN-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(Cc3ccc4c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c4c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C40H42N2/c1-28-12-19-33(20-13-28)42(40(5,6)7)34-21-14-29(15-22-34)26-30-16-25-36-35-10-8-9-11-37(35)41(38(36)27-30)32-23-17-31(18-24-32)39(2,3)4/h8-25,27H,26H2,1-7H3
InChIKeyCIAPPSQEIYSQFV-UHFFFAOYSA-N
MW550.79 g/mol
LogP10.92
Rot. Bonds5

About N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline

N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline (PubChem CID 167136634) has the molecular formula C40H42N2 and a molecular weight of 550.79 g/mol. Its IUPAC name is N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline.

Molecular Properties

Compound NameN-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline
PubChem CID167136634
Molecular FormulaC40H42N2
Molecular Weight550.79 g/mol
Exact Mass550.33
IUPAC NameN-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(Cc3ccc4c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c4c3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C40H42N2/c1-28-12-19-33(20-13-28)42(40(5,6)7)34-21-14-29(15-22-34)26-30-16-25-36-35-10-8-9-11-37(35)41(38(36)27-30)32-23-17-31(18-24-32)39(2,3)4/h8-25,27H,26H2,1-7H3
InChIKeyCIAPPSQEIYSQFV-UHFFFAOYSA-N
XLogP10.92
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline?
The IUPAC name of N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline (CID 167136634) is N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline.
What is the SMILES notation for N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline?
The canonical SMILES for N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline is Cc1ccc(N(c2ccc(Cc3ccc4c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c4c3)cc2)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline?
The InChIKey is CIAPPSQEIYSQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2/c1-28-12-19-33(20-13-28)42(40(5,6)7)34-21-14-29(15-22-34)26-30-16-25-36-35-10-8-9-11-37(35)41(38(36)27-30)32-23-17-31(18-24-32)39(2,3)4/h8-25,27H,26H2,1-7H3.
What are the key properties of N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline?
N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline has a molecular weight of 550.79 g/mol, XLogP of 10.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4-[[9-(4-tert-butylphenyl)carbazol-2-yl]methyl]phenyl]-4-methylaniline is sourced from PubChem (CID 167136634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).