3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline

C40H36N2 — CID 166794561

IUPAC3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C(C)C)c4)cc3)cc2)c1
InChIInChI=1S/C40H36N2/c1-30(2)34-13-11-19-40(29-34)42(36-16-8-5-9-17-36)38-26-22-33(23-27-38)32-20-24-37(25-21-32)41(35-14-6-4-7-15-35)39-18-10-12-31(3)28-39/h4-30H,1-3H3
InChIKeyCNLAFFATDIICNV-UHFFFAOYSA-N
MW544.74 g/mol
LogP11.73
Rot. Bonds8

About 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline

3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline (PubChem CID 166794561) has the molecular formula C40H36N2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline.

Molecular Properties

Compound Name3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
PubChem CID166794561
Molecular FormulaC40H36N2
Molecular Weight544.74 g/mol
Exact Mass544.29
IUPAC Name3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C(C)C)c4)cc3)cc2)c1
InChIInChI=1S/C40H36N2/c1-30(2)34-13-11-19-40(29-34)42(36-16-8-5-9-17-36)38-26-22-33(23-27-38)32-20-24-37(25-21-32)41(35-14-6-4-7-15-35)39-18-10-12-31(3)28-39/h4-30H,1-3H3
InChIKeyCNLAFFATDIICNV-UHFFFAOYSA-N
XLogP11.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
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-methylphenyl)-N-[4-[4-[(3-methylphenyl)-phenylmethyl]phenyl]phenyl]aniline
CID 58059868
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
3-methyl-N-[4-[4-[3-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-1-phenylpropyl]phenyl]phenyl]-N-(3-methylphenyl)aniline
CID 134172904
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline?
The IUPAC name of 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline (CID 166794561) is 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline.
What is the SMILES notation for 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline?
The canonical SMILES for 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C(C)C)c4)cc3)cc2)c1.
What is the InChIKey of 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline?
The InChIKey is CNLAFFATDIICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2/c1-30(2)34-13-11-19-40(29-34)42(36-16-8-5-9-17-36)38-26-22-33(23-27-38)32-20-24-37(25-21-32)41(35-14-6-4-7-15-35)39-18-10-12-31(3)28-39/h4-30H,1-3H3.
What are the key properties of 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline?
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline has a molecular weight of 544.74 g/mol, XLogP of 11.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline is sourced from PubChem (CID 166794561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).