N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline

C38H34N2 — CID 166937509

IUPACN-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESC=C/C=C(\C=C)N(c1ccc(C)cc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C38H34N2/c1-5-10-33(6-2)39(35-21-13-29(3)14-22-35)37-25-17-31(18-26-37)32-19-27-38(28-20-32)40(34-11-8-7-9-12-34)36-23-15-30(4)16-24-36/h5-28H,1-2H2,3-4H3/b33-10+
InChIKeyFFORHDMWYLBRNA-AOJZPQQRSA-N
MW518.70 g/mol
LogP10.83
Rot. Bonds9

About N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline

N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline (PubChem CID 166937509) has the molecular formula C38H34N2 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
PubChem CID166937509
Molecular FormulaC38H34N2
Molecular Weight518.70 g/mol
Exact Mass518.27
IUPAC NameN-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
SMILESC=C/C=C(\C=C)N(c1ccc(C)cc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C38H34N2/c1-5-10-33(6-2)39(35-21-13-29(3)14-22-35)37-25-17-31(18-26-37)32-19-27-38(28-20-32)40(34-11-8-7-9-12-34)36-23-15-30(4)16-24-36/h5-28H,1-2H2,3-4H3/b33-10+
InChIKeyFFORHDMWYLBRNA-AOJZPQQRSA-N
XLogP10.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]anilino)phenyl]-N,N-diphenylaniline
CID 144794332
4-(4-bromophenyl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-phenylaniline
CID 145273368
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
ethane;N-[3-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-naphthalen-2-ylamino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 145407631
N-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-N-phenylpyridin-3-amine
CID 142949785
4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 154968336
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
1-N-[4-(N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]anilino)phenyl]-4-N-(3-methylphenyl)-1-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 139317859
4-methyl-N-(4-methylphenyl)-N-[(3E,5E)-6-methyl-7-(4-phenylphenyl)octa-1,3,5-trien-3-yl]aniline
CID 118242606

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
The IUPAC name of N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline (CID 166937509) is N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline is C=C/C=C(\C=C)N(c1ccc(C)cc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
The InChIKey is FFORHDMWYLBRNA-AOJZPQQRSA-N. The full InChI is InChI=1S/C38H34N2/c1-5-10-33(6-2)39(35-21-13-29(3)14-22-35)37-25-17-31(18-26-37)32-19-27-38(28-20-32)40(34-11-8-7-9-12-34)36-23-15-30(4)16-24-36/h5-28H,1-2H2,3-4H3/b33-10+.
What are the key properties of N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline?
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline has a molecular weight of 518.70 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline is sourced from PubChem (CID 166937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).