N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline

C39H34N2 — CID 143019222

IUPACN-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline
SMILESC#C/C=C\C=C/CN(c1ccc(-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1)c1cccc(C)c1
InChIInChI=1S/C39H34N2/c1-4-5-6-7-11-28-40(38-18-12-14-31(2)29-38)35-24-20-33(21-25-35)34-22-26-37(27-23-34)41(36-16-9-8-10-17-36)39-19-13-15-32(3)30-39/h1,5-27,29-30H,28H2,2-3H3/b6-5-,11-7-
InChIKeyJFLIXBIHIJUVAH-FUVGTJSASA-N
MW530.72 g/mol
LogP10.32
Rot. Bonds9

About N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline

N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline (PubChem CID 143019222) has the molecular formula C39H34N2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline
PubChem CID143019222
Molecular FormulaC39H34N2
Molecular Weight530.72 g/mol
Exact Mass530.27
IUPAC NameN-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline
SMILESC#C/C=C\C=C/CN(c1ccc(-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1)c1cccc(C)c1
InChIInChI=1S/C39H34N2/c1-4-5-6-7-11-28-40(38-18-12-14-31(2)29-38)35-24-20-33(21-25-35)34-22-26-37(27-23-34)41(36-16-9-8-10-17-36)39-19-13-15-32(3)30-39/h1,5-27,29-30H,28H2,2-3H3/b6-5-,11-7-
InChIKeyJFLIXBIHIJUVAH-FUVGTJSASA-N
XLogP10.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline
CID 21044922
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)-2-phenylphenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 20758364
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline?
The IUPAC name of N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline (CID 143019222) is N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline.
What is the SMILES notation for N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline?
The canonical SMILES for N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline is C#C/C=C\C=C/CN(c1ccc(-c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1)c1cccc(C)c1.
What is the InChIKey of N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline?
The InChIKey is JFLIXBIHIJUVAH-FUVGTJSASA-N. The full InChI is InChI=1S/C39H34N2/c1-4-5-6-7-11-28-40(38-18-12-14-31(2)29-38)35-24-20-33(21-25-35)34-22-26-37(27-23-34)41(36-16-9-8-10-17-36)39-19-13-15-32(3)30-39/h1,5-27,29-30H,28H2,2-3H3/b6-5-,11-7-.
What are the key properties of N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline?
N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline has a molecular weight of 530.72 g/mol, XLogP of 10.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]aniline is sourced from PubChem (CID 143019222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).