2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C57H48N4 — CID 170274288

IUPAC2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccccc2)cc1N(c1ccccc1)c1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)ccc2C)c1C
InChIInChI=1S/C57H48N4/c1-43-37-39-52(58(46-23-10-4-11-24-46)47-25-12-5-13-26-47)41-56(43)60(50-31-18-8-19-32-50)54-35-22-36-55(45(54)3)61(51-33-20-9-21-34-51)57-42-53(40-38-44(57)2)59(48-27-14-6-15-28-48)49-29-16-7-17-30-49/h4-42H,1-3H3
InChIKeyIUBFNPBIEQUXIW-UHFFFAOYSA-N
MW789.04 g/mol
LogP16.49
Rot. Bonds12

About 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 170274288) has the molecular formula C57H48N4 and a molecular weight of 789.04 g/mol. Its IUPAC name is 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID170274288
Molecular FormulaC57H48N4
Molecular Weight789.04 g/mol
Exact Mass788.39
IUPAC Name2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccccc2)cc1N(c1ccccc1)c1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)ccc2C)c1C
InChIInChI=1S/C57H48N4/c1-43-37-39-52(58(46-23-10-4-11-24-46)47-25-12-5-13-26-47)41-56(43)60(50-31-18-8-19-32-50)54-35-22-36-55(45(54)3)61(51-33-20-9-21-34-51)57-42-53(40-38-44(57)2)59(48-27-14-6-15-28-48)49-29-16-7-17-30-49/h4-42H,1-3H3
InChIKeyIUBFNPBIEQUXIW-UHFFFAOYSA-N
XLogP16.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 158926819
2,5-dimethyl-N-(3-methylphenyl)-N-phenylaniline
CID 58932053
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
N-[4-[3,5-bis[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]phenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline;N-[4-[3,5-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)aniline;N-[4-[3,5-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 158435448
2,3-dimethyl-N-(3-methylphenyl)-N-phenylaniline
CID 139772462
16-N-(2,5-dimethylphenyl)-6-N,6-N,16-N-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166033163
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
3-N-(2,4-dimethylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 54226446
2,3,4-trimethyl-N,N-diphenylaniline
CID 122673091
1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 170274288) is 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is Cc1ccc(N(c2ccccc2)c2ccccc2)cc1N(c1ccccc1)c1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)ccc2C)c1C.
What is the InChIKey of 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is IUBFNPBIEQUXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4/c1-43-37-39-52(58(46-23-10-4-11-24-46)47-25-12-5-13-26-47)41-56(43)60(50-31-18-8-19-32-50)54-35-22-36-55(45(54)3)61(51-33-20-9-21-34-51)57-42-53(40-38-44(57)2)59(48-27-14-6-15-28-48)49-29-16-7-17-30-49/h4-42H,1-3H3.
What are the key properties of 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 789.04 g/mol, XLogP of 16.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 170274288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).