3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline

C41H38N2 — CID 121295792

IUPAC3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C(C)C)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C41H38N2/c1-30(2)33-16-22-37(23-17-33)43(41-15-9-11-32(4)29-41)39-26-20-35(21-27-39)34-18-24-38(25-19-34)42(36-12-6-5-7-13-36)40-14-8-10-31(3)28-40/h5-30H,1-4H3
InChIKeyFIRFGOJVECJWCT-UHFFFAOYSA-N
MW558.77 g/mol
LogP12.03
Rot. Bonds8

About 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline

3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 121295792) has the molecular formula C41H38N2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
PubChem CID121295792
Molecular FormulaC41H38N2
Molecular Weight558.77 g/mol
Exact Mass558.30
IUPAC Name3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
SMILESCc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C(C)C)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C41H38N2/c1-30(2)33-16-22-37(23-17-33)43(41-15-9-11-32(4)29-41)39-26-20-35(21-27-39)34-18-24-38(25-19-34)42(36-12-6-5-7-13-36)40-14-8-10-31(3)28-40/h5-30H,1-4H3
InChIKeyFIRFGOJVECJWCT-UHFFFAOYSA-N
XLogP12.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
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
1-N,3-N-bis(4-methylphenyl)-5-phenyl-1-N,3-N-bis(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 22900262
N,N-bis[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 14669996
N-(4-butan-2-ylphenyl)-3-methyl-N-phenylaniline;methane
CID 159095466
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline (CID 121295792) is 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline is Cc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C(C)C)cc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline?
The InChIKey is FIRFGOJVECJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2/c1-30(2)33-16-22-37(23-17-33)43(41-15-9-11-32(4)29-41)39-26-20-35(21-27-39)34-18-24-38(25-19-34)42(36-12-6-5-7-13-36)40-14-8-10-31(3)28-40/h5-30H,1-4H3.
What are the key properties of 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline?
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 558.77 g/mol, XLogP of 12.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 121295792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).