N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C66H48N2 — CID 166876411

IUPACN-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESC1=CC(c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c3c2)=CCC1
InChIInChI=1S/C66H48N2/c1-5-15-47(16-6-1)52-29-37-58(38-30-52)67(59-39-31-53(32-40-59)48-17-7-2-8-18-48)60-41-33-54(34-42-60)51-25-27-55(28-26-51)61-23-13-14-24-64(61)68-65-44-36-56(49-19-9-3-10-20-49)45-63(65)62-43-35-57(46-66(62)68)50-21-11-4-12-22-50/h1-3,5-11,13-46H,4,12H2
InChIKeyKQCBPEABMDDBMP-UHFFFAOYSA-N
MW869.12 g/mol
LogP18.32
Rot. Bonds10

About N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 166876411) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID166876411
Molecular FormulaC66H48N2
Molecular Weight869.12 g/mol
Exact Mass868.38
IUPAC NameN-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESC1=CC(c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c3c2)=CCC1
InChIInChI=1S/C66H48N2/c1-5-15-47(16-6-1)52-29-37-58(38-30-52)67(59-39-31-53(32-40-59)48-17-7-2-8-18-48)60-41-33-54(34-42-60)51-25-27-55(28-26-51)61-23-13-14-24-64(61)68-65-44-36-56(49-19-9-3-10-20-49)45-63(65)62-43-35-57(46-66(62)68)50-21-11-4-12-22-50/h1-3,5-11,13-46H,4,12H2
InChIKeyKQCBPEABMDDBMP-UHFFFAOYSA-N
XLogP18.32
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-[2-(2,7-diphenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155037754
4-phenyl-N-[4-[4-[2-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 155037999
3-phenyl-N-[4-[4-[2-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155037985
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166958703
4-cyclohexa-1,5-dien-1-yl-N-[4-[4-[2-(1-naphthalen-1-yl-5-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 166876376
4-[2-(6,9-diphenylcarbazol-2-yl)phenyl]-N,N-diphenylaniline
CID 118337175
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467769
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 166723458
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134380712
2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 165383996
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N,3-diphenylaniline
CID 167322503

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 166876411) is N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is C1=CC(c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c3c2)=CCC1.
What is the InChIKey of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is KQCBPEABMDDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2/c1-5-15-47(16-6-1)52-29-37-58(38-30-52)67(59-39-31-53(32-40-59)48-17-7-2-8-18-48)60-41-33-54(34-42-60)51-25-27-55(28-26-51)61-23-13-14-24-64(61)68-65-44-36-56(49-19-9-3-10-20-49)45-63(65)62-43-35-57(46-66(62)68)50-21-11-4-12-22-50/h1-3,5-11,13-46H,4,12H2.
What are the key properties of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 869.12 g/mol, XLogP of 18.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 166876411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).