ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol

C51H48N2O — CID 143802769

IUPACethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol
SMILESC/C=C\C(=C/C)c1ccc(N(C2=CC=C(c3ccccc3)CC2)c2ccc(-c3ccc4c(c3)c3cc(O)ccc3n4-c3ccccc3)cc2C)cc1.CC
InChIInChI=1S/C49H42N2O.C2H6/c1-4-12-35(5-2)37-17-23-42(24-18-37)50(43-25-19-38(20-26-43)36-13-8-6-9-14-36)47-28-21-39(31-34(47)3)40-22-29-48-45(32-40)46-33-44(52)27-30-49(46)51(48)41-15-10-7-11-16-41;1-2/h4-19,21-25,27-33,52H,20,26H2,1-3H3;1-2H3/b12-4-,35-5+;
InChIKeyLAOUUADYQHNNNQ-JGRPOJQISA-N
MW704.96 g/mol
LogP14.37
Rot. Bonds8

About ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol

ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol (PubChem CID 143802769) has the molecular formula C51H48N2O and a molecular weight of 704.96 g/mol. Its IUPAC name is ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol.

Molecular Properties

Compound Nameethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol
PubChem CID143802769
Molecular FormulaC51H48N2O
Molecular Weight704.96 g/mol
Exact Mass704.38
IUPAC Nameethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol
SMILESC/C=C\C(=C/C)c1ccc(N(C2=CC=C(c3ccccc3)CC2)c2ccc(-c3ccc4c(c3)c3cc(O)ccc3n4-c3ccccc3)cc2C)cc1.CC
InChIInChI=1S/C49H42N2O.C2H6/c1-4-12-35(5-2)37-17-23-42(24-18-37)50(43-25-19-38(20-26-43)36-13-8-6-9-14-36)47-28-21-39(31-34(47)3)40-22-29-48-45(32-40)46-33-44(52)27-30-49(46)51(48)41-15-10-7-11-16-41;1-2/h4-19,21-25,27-33,52H,20,26H2,1-3H3;1-2H3/b12-4-,35-5+;
InChIKeyLAOUUADYQHNNNQ-JGRPOJQISA-N
XLogP14.37
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 514.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 126598546
6-[9-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-6-hydroxycarbazol-3-yl]-9-(4-phenylphenyl)carbazol-3-ol
CID 142356989
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 126691233
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)carbazol-2-amine
CID 145377441
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
N-[4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59470021
N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121312844
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-9-phenylcarbazol-3-ol;ethane
CID 145348099
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
2-[7-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]benzo[c]carbazol-2-yl]-7-naphthalen-1-ylbenzo[c]carbazole
CID 145064108

Frequently Asked Questions

What is the IUPAC name of ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol?
The IUPAC name of ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol (CID 143802769) is ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol.
What is the SMILES notation for ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol?
The canonical SMILES for ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol is C/C=C\C(=C/C)c1ccc(N(C2=CC=C(c3ccccc3)CC2)c2ccc(-c3ccc4c(c3)c3cc(O)ccc3n4-c3ccccc3)cc2C)cc1.CC.
What is the InChIKey of ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol?
The InChIKey is LAOUUADYQHNNNQ-JGRPOJQISA-N. The full InChI is InChI=1S/C49H42N2O.C2H6/c1-4-12-35(5-2)37-17-23-42(24-18-37)50(43-25-19-38(20-26-43)36-13-8-6-9-14-36)47-28-21-39(31-34(47)3)40-22-29-48-45(32-40)46-33-44(52)27-30-49(46)51(48)41-15-10-7-11-16-41;1-2/h4-19,21-25,27-33,52H,20,26H2,1-3H3;1-2H3/b12-4-,35-5+;.
What are the key properties of ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol?
ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol has a molecular weight of 704.96 g/mol, XLogP of 14.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino]-3-methylphenyl]-9-phenylcarbazol-3-ol is sourced from PubChem (CID 143802769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).