N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline

C53H40N2 — CID 170050294

IUPACN-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline
SMILESC=C/C(=C\c1ccccc1C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C53H40N2/c1-3-39(37-45-16-8-7-13-38(45)2)41-21-29-46(30-22-41)54(47-31-23-42(24-32-47)40-14-5-4-6-15-40)48-33-25-43(26-34-48)44-27-35-49(36-28-44)55-52-19-11-9-17-50(52)51-18-10-12-20-53(51)55/h3-37H,1H2,2H3/b39-37+
InChIKeyRZQUFYXLAXGTMD-NHFVQZBWSA-N
MW704.92 g/mol
LogP14.62
Rot. Bonds9

About N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline

N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline (PubChem CID 170050294) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline
PubChem CID170050294
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC NameN-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline
SMILESC=C/C(=C\c1ccccc1C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C53H40N2/c1-3-39(37-45-16-8-7-13-38(45)2)41-21-29-46(30-22-41)54(47-31-23-42(24-32-47)40-14-5-4-6-15-40)48-33-25-43(26-34-48)44-27-35-49(36-28-44)55-52-19-11-9-17-50(52)51-18-10-12-20-53(51)55/h3-37H,1H2,2H3/b39-37+
InChIKeyRZQUFYXLAXGTMD-NHFVQZBWSA-N
XLogP14.62
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419
N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
CID 142363433
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-prop-1-en-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]aniline
CID 58568883
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467443
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 67472360
N-(4-methylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 153303724
4-phenyl-N-[4-[3-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 90185795

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline (CID 170050294) is N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline is C=C/C(=C\c1ccccc1C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline?
The InChIKey is RZQUFYXLAXGTMD-NHFVQZBWSA-N. The full InChI is InChI=1S/C53H40N2/c1-3-39(37-45-16-8-7-13-38(45)2)41-21-29-46(30-22-41)54(47-31-23-42(24-32-47)40-14-5-4-6-15-40)48-33-25-43(26-34-48)44-27-35-49(36-28-44)55-52-19-11-9-17-50(52)51-18-10-12-20-53(51)55/h3-37H,1H2,2H3/b39-37+.
What are the key properties of N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline?
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline has a molecular weight of 704.92 g/mol, XLogP of 14.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline is sourced from PubChem (CID 170050294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).