1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol

C44H33NO — CID 144913860

IUPAC1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(O)c4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C44H33NO/c1-3-10-31(4-2)33-15-22-37(23-16-33)45(38-24-17-34(18-25-38)32-11-6-5-7-12-32)39-26-19-36(20-27-39)40-29-30-43(46)44-41-14-9-8-13-35(41)21-28-42(40)44/h3-30,46H,1-2H2/b31-10+
InChIKeyQCBJTLOEHOFFNH-VNTWQREPSA-N
MW591.75 g/mol
LogP12.26
Rot. Bonds8

About 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol

1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol (PubChem CID 144913860) has the molecular formula C44H33NO and a molecular weight of 591.75 g/mol. Its IUPAC name is 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol.

Molecular Properties

Compound Name1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol
PubChem CID144913860
Molecular FormulaC44H33NO
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC Name1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(O)c4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C44H33NO/c1-3-10-31(4-2)33-15-22-37(23-16-33)45(38-24-17-34(18-25-38)32-11-6-5-7-12-32)39-26-19-36(20-27-39)40-29-30-43(46)44-41-14-9-8-13-35(41)21-28-42(40)44/h3-30,46H,1-2H2/b31-10+
InChIKeyQCBJTLOEHOFFNH-VNTWQREPSA-N
XLogP12.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 143685187
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
CID 144761756
N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046
2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604263
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167266008
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline
CID 145242810
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
CID 170567798
N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
CID 145276633
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
N-(4-benzo[g]phenanthren-4-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 167183300

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol?
The IUPAC name of 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol (CID 144913860) is 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol.
What is the SMILES notation for 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol?
The canonical SMILES for 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(O)c4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol?
The InChIKey is QCBJTLOEHOFFNH-VNTWQREPSA-N. The full InChI is InChI=1S/C44H33NO/c1-3-10-31(4-2)33-15-22-37(23-16-33)45(38-24-17-34(18-25-38)32-11-6-5-7-12-32)39-26-19-36(20-27-39)40-29-30-43(46)44-41-14-9-8-13-35(41)21-28-42(40)44/h3-30,46H,1-2H2/b31-10+.
What are the key properties of 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol?
1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol has a molecular weight of 591.75 g/mol, XLogP of 12.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol is sourced from PubChem (CID 144913860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).