3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline

C43H42N2 — CID 118860987

IUPAC3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
SMILESC#C/C=C\C(=C/CC)N(c1cccc(C)c1)c1ccc(-c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2C)c(C)c1
InChIInChI=1S/C43H42N2/c1-8-10-18-36(14-9-2)44(37-19-11-15-31(3)26-37)40-22-24-42(34(6)29-40)43-25-23-41(30-35(43)7)45(38-20-12-16-32(4)27-38)39-21-13-17-33(5)28-39/h1,10-30H,9H2,2-7H3/b18-10-,36-14+
InChIKeyJNYLFWGGHFHLAM-DSBBNTCRSA-N
MW586.82 g/mol
LogP11.99
Rot. Bonds9

About 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline

3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline (PubChem CID 118860987) has the molecular formula C43H42N2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline.

Molecular Properties

Compound Name3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
PubChem CID118860987
Molecular FormulaC43H42N2
Molecular Weight586.82 g/mol
Exact Mass586.33
IUPAC Name3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline
SMILESC#C/C=C\C(=C/CC)N(c1cccc(C)c1)c1ccc(-c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2C)c(C)c1
InChIInChI=1S/C43H42N2/c1-8-10-18-36(14-9-2)44(37-19-11-15-31(3)26-37)40-22-24-42(34(6)29-40)43-25-23-41(30-35(43)7)45(38-20-12-16-32(4)27-38)39-21-13-17-33(5)28-39/h1,10-30H,9H2,2-7H3/b18-10-,36-14+
InChIKeyJNYLFWGGHFHLAM-DSBBNTCRSA-N
XLogP11.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 511.99
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
The IUPAC name of 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline (CID 118860987) is 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline.
What is the SMILES notation for 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
The canonical SMILES for 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline is C#C/C=C\C(=C/CC)N(c1cccc(C)c1)c1ccc(-c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2C)c(C)c1.
What is the InChIKey of 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
The InChIKey is JNYLFWGGHFHLAM-DSBBNTCRSA-N. The full InChI is InChI=1S/C43H42N2/c1-8-10-18-36(14-9-2)44(37-19-11-15-31(3)26-37)40-22-24-42(34(6)29-40)43-25-23-41(30-35(43)7)45(38-20-12-16-32(4)27-38)39-21-13-17-33(5)28-39/h1,10-30H,9H2,2-7H3/b18-10-,36-14+.
What are the key properties of 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline?
3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline has a molecular weight of 586.82 g/mol, XLogP of 11.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-methyl-4-(3-methyl-N-[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]anilino)phenyl]-N,N-bis(3-methylphenyl)aniline is sourced from PubChem (CID 118860987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).