4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline

C62H43N3 — CID 142424808

IUPAC4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C62H43N3/c1-5-18-49(19-6-1)63(50-20-7-2-8-21-50)53-35-29-44(30-36-53)46-33-39-60-58(41-46)59-42-47(45-31-37-54(38-32-45)64(51-22-9-3-10-23-51)52-24-11-4-12-25-52)34-40-61(59)65(60)62-43-48-17-13-14-26-55(48)56-27-15-16-28-57(56)62/h1-43H
InChIKeyAWPIASIIXFPXHZ-UHFFFAOYSA-N
MW830.05 g/mol
LogP17.36
Rot. Bonds9

About 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline

4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline (PubChem CID 142424808) has the molecular formula C62H43N3 and a molecular weight of 830.05 g/mol. Its IUPAC name is 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
PubChem CID142424808
Molecular FormulaC62H43N3
Molecular Weight830.05 g/mol
Exact Mass829.35
IUPAC Name4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C62H43N3/c1-5-18-49(19-6-1)63(50-20-7-2-8-21-50)53-35-29-44(30-36-53)46-33-39-60-58(41-46)59-42-47(45-31-37-54(38-32-45)64(51-22-9-3-10-23-51)52-24-11-4-12-25-52)34-40-61(59)65(60)62-43-48-17-13-14-26-55(48)56-27-15-16-28-57(56)62/h1-43H
InChIKeyAWPIASIIXFPXHZ-UHFFFAOYSA-N
XLogP17.36
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.05
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6-phenanthren-9-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N,4-diphenylaniline
CID 89491984
9-phenanthren-9-yl-2-(9-phenanthren-9-ylcarbazol-3-yl)carbazole
CID 134507293
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 59470040
1-N,3-N,5-N-tris[9-naphthalen-1-yl-6-(4-phenylphenyl)carbazol-3-yl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 59816034
N-[4-[2-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 118103064
3-(9-phenanthren-9-ylcarbazol-3-yl)-9-[2-(4-phenylphenyl)phenyl]carbazole
CID 146848842
4-(6-phenanthren-9-ylnaphthalen-2-yl)-N,N-diphenylaniline;4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 158840520
9-phenanthren-9-yl-6-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087360
N-[4-[2-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 118103067
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
4-(6-phenanthren-9-yl-9-pyrimidin-2-ylcarbazol-2-yl)-N,N-diphenylaniline
CID 118506903
3-N-dibenzothiophen-2-yl-3-N-[3-[9-phenanthren-9-yl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 147950508

Frequently Asked Questions

What is the IUPAC name of 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline (CID 142424808) is 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc3n4-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
The InChIKey is AWPIASIIXFPXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3/c1-5-18-49(19-6-1)63(50-20-7-2-8-21-50)53-35-29-44(30-36-53)46-33-39-60-58(41-46)59-42-47(45-31-37-54(38-32-45)64(51-22-9-3-10-23-51)52-24-11-4-12-25-52)34-40-61(59)65(60)62-43-48-17-13-14-26-55(48)56-27-15-16-28-57(56)62/h1-43H.
What are the key properties of 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline?
4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 830.05 g/mol, XLogP of 17.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-phenanthren-9-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 142424808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).