3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline

C41H44N2 — CID 118038099

IUPAC3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline
SMILESCCCc1ccc(-c2ccc(Nc3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)cc2)cc1
InChIInChI=1S/C41H44N2/c1-8-10-28-13-15-29(16-14-28)30-17-21-33(22-18-30)42-34-11-9-12-35(27-34)43-38-23-19-31(40(2,3)4)25-36(38)37-26-32(41(5,6)7)20-24-39(37)43/h9,11-27,42H,8,10H2,1-7H3
InChIKeyGPXQHNWNUQHUTN-UHFFFAOYSA-N
MW564.82 g/mol
LogP11.74
Rot. Bonds6

About 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline

3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline (PubChem CID 118038099) has the molecular formula C41H44N2 and a molecular weight of 564.82 g/mol. Its IUPAC name is 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline
PubChem CID118038099
Molecular FormulaC41H44N2
Molecular Weight564.82 g/mol
Exact Mass564.35
IUPAC Name3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline
SMILESCCCc1ccc(-c2ccc(Nc3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)cc2)cc1
InChIInChI=1S/C41H44N2/c1-8-10-28-13-15-29(16-14-28)30-17-21-33(22-18-30)42-34-11-9-12-35(27-34)43-38-23-19-31(40(2,3)4)25-36(38)37-26-32(41(5,6)7)20-24-39(37)43/h9,11-27,42H,8,10H2,1-7H3
InChIKeyGPXQHNWNUQHUTN-UHFFFAOYSA-N
XLogP11.74
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2,6-bis(4-tert-butylphenyl)-N-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline
CID 169076670
2-N,7-N-bis[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-2-N,7-N-bis[4-(4-propylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole-2,7-diamine
CID 130303974
N-[4-(3-methylpentan-3-yl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline
CID 167170524
N-phenyl-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 59828022
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(3-bromophenyl)carbazole;4-tert-butylaniline;N-(4-tert-butylphenyl)-3-carbazol-9-ylaniline
CID 158316400
9-phenyl-N-[4-[4-[(9-phenylcarbazol-3-yl)amino]phenyl]phenyl]carbazol-3-amine
CID 118227253
3,6-ditert-butyl-9-[3-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3-[3-(3,6-difluorocarbazol-9-yl)phenyl]phenyl]-3,6-difluorocarbazole;9-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 158767431
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187
3,6-ditert-butyl-9-[3-[8-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]phenyl]carbazole
CID 67473630
N-[4-[3-methyl-4-[2-methyl-4-[4-[4-(4-propylphenyl)anilino]phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]-4-(4-propylphenyl)aniline
CID 59523896
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline?
The IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline (CID 118038099) is 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline?
The canonical SMILES for 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline is CCCc1ccc(-c2ccc(Nc3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3)cc2)cc1.
What is the InChIKey of 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline?
The InChIKey is GPXQHNWNUQHUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2/c1-8-10-28-13-15-29(16-14-28)30-17-21-33(22-18-30)42-34-11-9-12-35(27-34)43-38-23-19-31(40(2,3)4)25-36(38)37-26-32(41(5,6)7)20-24-39(37)43/h9,11-27,42H,8,10H2,1-7H3.
What are the key properties of 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline?
3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline has a molecular weight of 564.82 g/mol, XLogP of 11.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-ditert-butylcarbazol-9-yl)-N-[4-(4-propylphenyl)phenyl]aniline is sourced from PubChem (CID 118038099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).