2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

C45H37NO — CID 123318693

IUPAC2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCc1ccccc1Oc1ccccc1N(c1ccc(C=CC=Cc2ccccc2)cc1)c1ccc(C=CC=Cc2ccccc2)cc1
InChIInChI=1S/C45H37NO/c1-36-16-8-14-26-44(36)47-45-27-15-13-25-43(45)46(41-32-28-39(29-33-41)23-11-9-21-37-17-4-2-5-18-37)42-34-30-40(31-35-42)24-12-10-22-38-19-6-3-7-20-38/h2-35H,1H3
InChIKeyMNKYLWHRVMADSU-UHFFFAOYSA-N
MW607.80 g/mol
LogP12.71
Rot. Bonds11

About 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (PubChem CID 123318693) has the molecular formula C45H37NO and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.

Molecular Properties

Compound Name2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
PubChem CID123318693
Molecular FormulaC45H37NO
Molecular Weight607.80 g/mol
Exact Mass607.29
IUPAC Name2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCc1ccccc1Oc1ccccc1N(c1ccc(C=CC=Cc2ccccc2)cc1)c1ccc(C=CC=Cc2ccccc2)cc1
InChIInChI=1S/C45H37NO/c1-36-16-8-14-26-44(36)47-45-27-15-13-25-43(45)46(41-32-28-39(29-33-41)23-11-9-21-37-17-4-2-5-18-37)42-34-30-40(31-35-42)24-12-10-22-38-19-6-3-7-20-38/h2-35H,1H3
InChIKeyMNKYLWHRVMADSU-UHFFFAOYSA-N
XLogP12.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 512.71
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

2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
2,4-dimethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76816285
2-methyl-4-[3-methyl-4-(N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]-N-phenyl-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 102298250
ethane;2-methyl-N-phenyl-N-(4-prop-1-enylphenyl)aniline
CID 91295251
2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline
CID 123769354
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
2-methoxy-N,N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 154951531
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
N-(4-tert-butylphenyl)-2-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]aniline
CID 91106273
N-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(N-(2,6-dimethylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-dimethyl-N-phenylaniline
CID 11354736
N,N-diphenyl-4-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline;N,N-diphenyl-4-[4-[2-(4-phenylphenyl)ethenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]buta-1,3-dienyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-(2-phenylethenyl)phenyl]phenyl]aniline
CID 160612024
2,5-diethoxy-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 123820385

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The IUPAC name of 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (CID 123318693) is 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.
What is the SMILES notation for 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The canonical SMILES for 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is Cc1ccccc1Oc1ccccc1N(c1ccc(C=CC=Cc2ccccc2)cc1)c1ccc(C=CC=Cc2ccccc2)cc1.
What is the InChIKey of 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The InChIKey is MNKYLWHRVMADSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37NO/c1-36-16-8-14-26-44(36)47-45-27-15-13-25-43(45)46(41-32-28-39(29-33-41)23-11-9-21-37-17-4-2-5-18-37)42-34-30-40(31-35-42)24-12-10-22-38-19-6-3-7-20-38/h2-35H,1H3.
What are the key properties of 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline has a molecular weight of 607.80 g/mol, XLogP of 12.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is sourced from PubChem (CID 123318693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).