N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline

C24H21N — CID 145280393

IUPACN-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
SMILESC=C/C=C(\C=C)c1cccc(Nc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C24H21N/c1-3-10-19(4-2)21-13-8-15-23(17-21)25-24-16-9-14-22(18-24)20-11-6-5-7-12-20/h3-18,25H,1-2H2/b19-10+
InChIKeyFCNIDEXTLFFNCU-VXLYETTFSA-N
MW323.44 g/mol
LogP6.85
Rot. Bonds6

About N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline

N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline (PubChem CID 145280393) has the molecular formula C24H21N and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline.

Molecular Properties

Compound NameN-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
PubChem CID145280393
Molecular FormulaC24H21N
Molecular Weight323.44 g/mol
Exact Mass323.17
IUPAC NameN-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline
SMILESC=C/C=C(\C=C)c1cccc(Nc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C24H21N/c1-3-10-19(4-2)21-13-8-15-23(17-21)25-24-16-9-14-22(18-24)20-11-6-5-7-12-20/h3-18,25H,1-2H2/b19-10+
InChIKeyFCNIDEXTLFFNCU-VXLYETTFSA-N
XLogP6.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
CID 145003943
2,4-bis[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 170567881
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
N-(3-fluorophenyl)-3-phenylaniline
CID 126702115
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
7-[(3E)-hexa-1,3,5-trien-3-yl]-20-phenylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 143948864

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline?
The IUPAC name of N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline (CID 145280393) is N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline.
What is the SMILES notation for N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline?
The canonical SMILES for N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline is C=C/C=C(\C=C)c1cccc(Nc2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline?
The InChIKey is FCNIDEXTLFFNCU-VXLYETTFSA-N. The full InChI is InChI=1S/C24H21N/c1-3-10-19(4-2)21-13-8-15-23(17-21)25-24-16-9-14-22(18-24)20-11-6-5-7-12-20/h3-18,25H,1-2H2/b19-10+.
What are the key properties of N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline?
N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline has a molecular weight of 323.44 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylaniline is sourced from PubChem (CID 145280393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).