N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline

C44H35Cl2N — CID 59086831

IUPACN-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline
SMILESCc1cccc(N(C=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(C=CC=C(c3ccccc3)c3ccccc3)c(C)c2)c1
InChIInChI=1S/C44H35Cl2N/c1-32-11-9-17-41(29-32)47(31-44(37-19-24-39(45)25-20-37)38-21-26-40(46)27-22-38)42-28-23-34(33(2)30-42)16-10-18-43(35-12-5-3-6-13-35)36-14-7-4-8-15-36/h3-31H,1-2H3
InChIKeyMOKXWQKJQRWQCT-UHFFFAOYSA-N
MW648.68 g/mol
LogP12.98
Rot. Bonds9

About N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline

N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline (PubChem CID 59086831) has the molecular formula C44H35Cl2N and a molecular weight of 648.68 g/mol. Its IUPAC name is N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline.

Molecular Properties

Compound NameN-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline
PubChem CID59086831
Molecular FormulaC44H35Cl2N
Molecular Weight648.68 g/mol
Exact Mass647.21
IUPAC NameN-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline
SMILESCc1cccc(N(C=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(C=CC=C(c3ccccc3)c3ccccc3)c(C)c2)c1
InChIInChI=1S/C44H35Cl2N/c1-32-11-9-17-41(29-32)47(31-44(37-19-24-39(45)25-20-37)38-21-26-40(46)27-22-38)42-28-23-34(33(2)30-42)16-10-18-43(35-12-5-3-6-13-35)36-14-7-4-8-15-36/h3-31H,1-2H3
InChIKeyMOKXWQKJQRWQCT-UHFFFAOYSA-N
XLogP12.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline?
The IUPAC name of N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline (CID 59086831) is N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline.
What is the SMILES notation for N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline?
The canonical SMILES for N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline is Cc1cccc(N(C=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(C=CC=C(c3ccccc3)c3ccccc3)c(C)c2)c1.
What is the InChIKey of N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline?
The InChIKey is MOKXWQKJQRWQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35Cl2N/c1-32-11-9-17-41(29-32)47(31-44(37-19-24-39(45)25-20-37)38-21-26-40(46)27-22-38)42-28-23-34(33(2)30-42)16-10-18-43(35-12-5-3-6-13-35)36-14-7-4-8-15-36/h3-31H,1-2H3.
What are the key properties of N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline?
N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline has a molecular weight of 648.68 g/mol, XLogP of 12.98, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-chlorophenyl)ethenyl]-4-(4,4-diphenylbuta-1,3-dienyl)-3-methyl-N-(3-methylphenyl)aniline is sourced from PubChem (CID 59086831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).