N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

C55H58N2 — CID 166998063

IUPACN-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESCC(C)CC(c1ccc(-c2ccc3c(c2)c2cc(C4=CCC(N(c5ccccc5)c5ccccc5)C=C4)ccc2n3-c2ccc(C(C)(C)C)cc2)cc1)C(C)(C)C
InChIInChI=1S/C55H58N2/c1-38(2)35-51(55(6,7)8)41-21-19-39(20-22-41)42-25-33-52-49(36-42)50-37-43(26-34-53(50)57(52)48-31-27-44(28-32-48)54(3,4)5)40-23-29-47(30-24-40)56(45-15-11-9-12-16-45)46-17-13-10-14-18-46/h9-29,31-34,36-38,47,51H,30,35H2,1-8H3
InChIKeyPAQSSUBXVUPSNN-UHFFFAOYSA-N
MW747.08 g/mol
LogP15.47
Rot. Bonds9

About N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (PubChem CID 166998063) has the molecular formula C55H58N2 and a molecular weight of 747.08 g/mol. Its IUPAC name is N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
PubChem CID166998063
Molecular FormulaC55H58N2
Molecular Weight747.08 g/mol
Exact Mass746.46
IUPAC NameN-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESCC(C)CC(c1ccc(-c2ccc3c(c2)c2cc(C4=CCC(N(c5ccccc5)c5ccccc5)C=C4)ccc2n3-c2ccc(C(C)(C)C)cc2)cc1)C(C)(C)C
InChIInChI=1S/C55H58N2/c1-38(2)35-51(55(6,7)8)41-21-19-39(20-22-41)42-25-33-52-49(36-42)50-37-43(26-34-53(50)57(52)48-31-27-44(28-32-48)54(3,4)5)40-23-29-47(30-24-40)56(45-15-11-9-12-16-45)46-17-13-10-14-18-46/h9-29,31-34,36-38,47,51H,30,35H2,1-8H3
InChIKeyPAQSSUBXVUPSNN-UHFFFAOYSA-N
XLogP15.47
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.08
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline with MolForge

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Related Compounds

N-[4-[9-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-[4-[4-(2,2,5-trimethylhexan-3-yl)phenyl]phenyl]carbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 146352245
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 163772307
4-[6-[4-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]hexan-2-yl]phenyl]-9-(4-tert-butylphenyl)carbazol-3-yl]-N,N-diphenylaniline
CID 155621917
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
N,N-diphenyl-4-[9-(4-propan-2-yloxyphenyl)-6-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]carbazol-3-yl]aniline
CID 154986914
4-phenyl-N-(4-phenylphenyl)-N-[4-[9-(4-propan-2-yloxyphenyl)-6-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 154987360
N-[4-[3-[4-(N-dibenzofuran-2-ylanilino)phenyl]-5-phenylphenyl]cyclohexa-2,4-dien-1-yl]-N,9-diphenylcarbazol-3-amine
CID 90207063
N-[4-[6-(4-butan-2-ylphenyl)-9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-N,4-diphenylaniline;N-[4-[6-(4-butan-2-ylphenyl)-9-(4-methoxyphenyl)carbazol-3-yl]phenyl]-N,4-diphenylaniline;N-[4-[6-(4-butan-2-ylphenyl)-9-(4-propan-2-yloxyphenyl)carbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 161137558
N-phenyl-9-(4-phenylphenyl)-N-[4-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phenyl]carbazol-3-amine
CID 138705956
N-[4-[9-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 154986902
4-[6-[4-(4-butan-2-ylphenyl)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]-N,N-diphenylaniline;N-[4-[6-[4-(4-butan-2-ylphenyl)phenyl]-9-(4-propan-2-ylphenyl)carbazol-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161492117

Frequently Asked Questions

What is the IUPAC name of N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The IUPAC name of N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (CID 166998063) is N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The canonical SMILES for N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is CC(C)CC(c1ccc(-c2ccc3c(c2)c2cc(C4=CCC(N(c5ccccc5)c5ccccc5)C=C4)ccc2n3-c2ccc(C(C)(C)C)cc2)cc1)C(C)(C)C.
What is the InChIKey of N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The InChIKey is PAQSSUBXVUPSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N2/c1-38(2)35-51(55(6,7)8)41-21-19-39(20-22-41)42-25-33-52-49(36-42)50-37-43(26-34-53(50)57(52)48-31-27-44(28-32-48)54(3,4)5)40-23-29-47(30-24-40)56(45-15-11-9-12-16-45)46-17-13-10-14-18-46/h9-29,31-34,36-38,47,51H,30,35H2,1-8H3.
What are the key properties of N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline has a molecular weight of 747.08 g/mol, XLogP of 15.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-(4-tert-butylphenyl)-6-[4-(2,2,5-trimethylhexan-3-yl)phenyl]carbazol-3-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 166998063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).