N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline

C62H46N6O — CID 122593843

IUPACN-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline
SMILESC=C/C=C\C(=C)N(c1cccc(-n2c3ccccc3c3ccc(-c4nnc(-c5ccc6c7ccccc7n(-c7cccc(N(c8ccccc8)c8ccccc8)c7)c6c5)o4)cc32)c1)C1C=CC=CC1
InChIInChI=1S/C62H46N6O/c1-3-4-20-43(2)65(46-21-8-5-9-22-46)49-27-18-29-51(41-49)67-57-33-16-14-31-53(57)55-37-35-44(39-59(55)67)61-63-64-62(69-61)45-36-38-56-54-32-15-17-34-58(54)68(60(56)40-45)52-30-19-28-50(42-52)66(47-23-10-6-11-24-47)48-25-12-7-13-26-48/h3-21,23-42,46H,1-2,22H2/b20-4-
InChIKeyIYQIKIXFBFEWOD-YQLNASGTSA-N
MW891.09 g/mol
LogP16.01
Rot. Bonds12

About N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline

N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline (PubChem CID 122593843) has the molecular formula C62H46N6O and a molecular weight of 891.09 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline
PubChem CID122593843
Molecular FormulaC62H46N6O
Molecular Weight891.09 g/mol
Exact Mass890.37
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline
SMILESC=C/C=C\C(=C)N(c1cccc(-n2c3ccccc3c3ccc(-c4nnc(-c5ccc6c7ccccc7n(-c7cccc(N(c8ccccc8)c8ccccc8)c7)c6c5)o4)cc32)c1)C1C=CC=CC1
InChIInChI=1S/C62H46N6O/c1-3-4-20-43(2)65(46-21-8-5-9-22-46)49-27-18-29-51(41-49)67-57-33-16-14-31-53(57)55-37-35-44(39-59(55)67)61-63-64-62(69-61)45-36-38-56-54-32-15-17-34-58(54)68(60(56)40-45)52-30-19-28-50(42-52)66(47-23-10-6-11-24-47)48-25-12-7-13-26-48/h3-21,23-42,46H,1-2,22H2/b20-4-
InChIKeyIYQIKIXFBFEWOD-YQLNASGTSA-N
XLogP16.01
TPSA55.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.09
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline;2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-1-yl]-5-(9-phenylcarbazol-3-yl)-1,3,4-oxadiazole;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-5-(9-phenylcarbazol-3-yl)-1,3,4-oxadiazole;2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-(9-phenylcarbazol-3-yl)-1,3,4-oxadiazole;3-[2-[5-[9-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]-N,N-bis(4-methylphenyl)aniline;2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-1-yl]-1,3,4-oxadiazole
CID 158883156
N,9-diphenyl-N-[4-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]carbazol-3-amine
CID 58903714
9-phenyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3-phenylphenyl)carbazol-3-amine
CID 58903542
3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
N,N-diphenyl-3-[3-(2-phenylcarbazol-9-yl)phenyl]aniline
CID 121312804
N-(3-carbazol-9-ylphenyl)-N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-3-phenylaniline
CID 153314771
3-carbazol-9-yl-N-(4-dibenzofuran-1-ylphenyl)-N-phenylaniline
CID 155397910
3-N-cyclohexa-2,4-dien-1-yl-3-N-dibenzofuran-3-yl-1-N-(9,9-dimethylfluoren-2-yl)-1-N-phenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 163696412
N-(3-carbazol-9-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)-3-(3-phenylphenyl)aniline
CID 153315131
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
3-N-(3-carbazol-9-ylphenyl)-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 90061335
N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085107

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline (CID 122593843) is N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline is C=C/C=C\C(=C)N(c1cccc(-n2c3ccccc3c3ccc(-c4nnc(-c5ccc6c7ccccc7n(-c7cccc(N(c8ccccc8)c8ccccc8)c7)c6c5)o4)cc32)c1)C1C=CC=CC1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline?
The InChIKey is IYQIKIXFBFEWOD-YQLNASGTSA-N. The full InChI is InChI=1S/C62H46N6O/c1-3-4-20-43(2)65(46-21-8-5-9-22-46)49-27-18-29-51(41-49)67-57-33-16-14-31-53(57)55-37-35-44(39-59(55)67)61-63-64-62(69-61)45-36-38-56-54-32-15-17-34-58(54)68(60(56)40-45)52-30-19-28-50(42-52)66(47-23-10-6-11-24-47)48-25-12-7-13-26-48/h3-21,23-42,46H,1-2,22H2/b20-4-.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline?
N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline has a molecular weight of 891.09 g/mol, XLogP of 16.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[2-[5-[9-[3-(N-phenylanilino)phenyl]carbazol-2-yl]-1,3,4-oxadiazol-2-yl]carbazol-9-yl]aniline is sourced from PubChem (CID 122593843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).