3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline

C37H31N — CID 123189179

IUPAC3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
SMILESC=CC=C(C=CC)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C37H31N/c1-3-12-29(13-4-2)34-18-11-19-37(28-34)38(35-24-20-32(21-25-35)30-14-7-5-8-15-30)36-26-22-33(23-27-36)31-16-9-6-10-17-31/h3-28H,1H2,2H3
InChIKeyQRMITOFWBVFZKA-UHFFFAOYSA-N
MW489.66 g/mol
LogP10.64
Rot. Bonds8

About 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline

3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline (PubChem CID 123189179) has the molecular formula C37H31N and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
PubChem CID123189179
Molecular FormulaC37H31N
Molecular Weight489.66 g/mol
Exact Mass489.25
IUPAC Name3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
SMILESC=CC=C(C=CC)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C37H31N/c1-3-12-29(13-4-2)34-18-11-19-37(28-34)38(35-24-20-32(21-25-35)30-14-7-5-8-15-30)36-26-22-33(23-27-36)31-16-9-6-10-17-31/h3-28H,1H2,2H3
InChIKeyQRMITOFWBVFZKA-UHFFFAOYSA-N
XLogP10.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline
CID 134320776
[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 142370739
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 142540856
N-(4-naphthalen-2-ylphenyl)-3-[(2E)-penta-2,4-dien-2-yl]-N-(4-phenylphenyl)aniline
CID 142474096
ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 145470212
N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
CID 167257270
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
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
CID 134219934
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246

Frequently Asked Questions

What is the IUPAC name of 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline (CID 123189179) is 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline is C=CC=C(C=CC)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is QRMITOFWBVFZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N/c1-3-12-29(13-4-2)34-18-11-19-37(28-34)38(35-24-20-32(21-25-35)30-14-7-5-8-15-30)36-26-22-33(23-27-36)31-16-9-6-10-17-31/h3-28H,1H2,2H3.
What are the key properties of 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline?
3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 489.66 g/mol, XLogP of 10.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 123189179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).