4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine

C55H44N4 — CID 158926819

IUPAC4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H44N4/c1-43-32-33-54(58(48-28-16-6-17-29-48)52-36-34-50(35-37-52)56(44-20-8-2-9-21-44)45-22-10-3-11-23-45)42-55(43)59(49-30-18-7-19-31-49)53-40-38-51(39-41-53)57(46-24-12-4-13-25-46)47-26-14-5-15-27-47/h2-42H,1H3
InChIKeyJINXIEFWSKOXII-UHFFFAOYSA-N
MW760.99 g/mol
LogP15.87
Rot. Bonds12

About 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine

4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine (PubChem CID 158926819) has the molecular formula C55H44N4 and a molecular weight of 760.99 g/mol. Its IUPAC name is 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
PubChem CID158926819
Molecular FormulaC55H44N4
Molecular Weight760.99 g/mol
Exact Mass760.36
IUPAC Name4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C55H44N4/c1-43-32-33-54(58(48-28-16-6-17-29-48)52-36-34-50(35-37-52)56(44-20-8-2-9-21-44)45-22-10-3-11-23-45)42-55(43)59(49-30-18-7-19-31-49)53-40-38-51(39-41-53)57(46-24-12-4-13-25-46)47-26-14-5-15-27-47/h2-42H,1H3
InChIKeyJINXIEFWSKOXII-UHFFFAOYSA-N
XLogP15.87
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.99
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-N,3-N-bis[2-methyl-5-(N-phenylanilino)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 170274288
2,5-dimethyl-N-(3-methylphenyl)-N-phenylaniline
CID 58932053
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
16-N-(2-methyl-5-phenylphenyl)-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 166033581
6-N,17-N-bis(2-methyl-5-phenylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032778
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
3-N-(4-methylphenyl)-1-N-[3-(N-(4-methylphenyl)anilino)-4-phenylphenyl]-1-N,3-N,4-triphenylbenzene-1,3-diamine
CID 139762641
1-N,2-N-diphenyl-1-N,2-N-bis[4-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 24872736
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
6-N,17-N-bis(5-tert-butyl-2-methylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166031792
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine (CID 158926819) is 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine is Cc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine?
The InChIKey is JINXIEFWSKOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4/c1-43-32-33-54(58(48-28-16-6-17-29-48)52-36-34-50(35-37-52)56(44-20-8-2-9-21-44)45-22-10-3-11-23-45)42-55(43)59(49-30-18-7-19-31-49)53-40-38-51(39-41-53)57(46-24-12-4-13-25-46)47-26-14-5-15-27-47/h2-42H,1H3.
What are the key properties of 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine?
4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine has a molecular weight of 760.99 g/mol, XLogP of 15.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N,3-N-diphenyl-1-N,3-N-bis[4-(N-phenylanilino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 158926819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).