5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine

C49H46N2 — CID 118415243

IUPAC5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2c(C)cc(C)cc2C)cc(N(c2ccc(-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C49H46N2/c1-33-26-36(4)48(37(5)27-33)50(44-22-18-42(19-23-44)40-14-10-8-11-15-40)46-30-35(3)31-47(32-46)51(49-38(6)28-34(2)29-39(49)7)45-24-20-43(21-25-45)41-16-12-9-13-17-41/h8-32H,1-7H3
InChIKeyQSBGRILMSXCXNR-UHFFFAOYSA-N
MW662.92 g/mol
LogP14.12
Rot. Bonds8

About 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine

5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine (PubChem CID 118415243) has the molecular formula C49H46N2 and a molecular weight of 662.92 g/mol. Its IUPAC name is 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
PubChem CID118415243
Molecular FormulaC49H46N2
Molecular Weight662.92 g/mol
Exact Mass662.37
IUPAC Name5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2c(C)cc(C)cc2C)cc(N(c2ccc(-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C49H46N2/c1-33-26-36(4)48(37(5)27-33)50(44-22-18-42(19-23-44)40-14-10-8-11-15-40)46-30-35(3)31-47(32-46)51(49-38(6)28-34(2)29-39(49)7)45-24-20-43(21-25-45)41-16-12-9-13-17-41/h8-32H,1-7H3
InChIKeyQSBGRILMSXCXNR-UHFFFAOYSA-N
XLogP14.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 22964147
2,4,6-trimethyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-[4-[4-[4-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]phenyl]aniline
CID 90265211
3,5-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 54172091
9-N,10-N-bis(4-naphthalen-2-ylphenyl)-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3,5-dimethylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis[4-(4-phenylphenyl)phenyl]anthracene-9,10-diamine
CID 157415217
N,2,4,6-tetramethyl-N-(4-phenylphenyl)aniline
CID 145100467
1-N-(4-methylphenyl)-4-N-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-1-N-[4-[N-(2,4,6-trimethylphenyl)-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)anilino]phenyl]-4-N-[4-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-N-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 59426653
1-N-(4-tert-butyl-2,6-dimethylphenyl)-4-N-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-1-N-phenyl-4-N-(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 59426672
4-methyl-N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 19604781
4-[3,5-bis[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;1-N,3-N,5-N-tris(4-methylphenyl)-1-N,3-N,5-N-tris[4-(4-methylphenyl)phenyl]benzene-1,3,5-triamine
CID 161439793
3,5-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 89067583
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
4-[3,5-dimethyl-4-[N-(2-methylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2,6-dimethyl-N-(2-methylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121322879

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine (CID 118415243) is 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine is Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2c(C)cc(C)cc2C)cc(N(c2ccc(-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?
The InChIKey is QSBGRILMSXCXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2/c1-33-26-36(4)48(37(5)27-33)50(44-22-18-42(19-23-44)40-14-10-8-11-15-40)46-30-35(3)31-47(32-46)51(49-38(6)28-34(2)29-39(49)7)45-24-20-43(21-25-45)41-16-12-9-13-17-41/h8-32H,1-7H3.
What are the key properties of 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?
5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine has a molecular weight of 662.92 g/mol, XLogP of 14.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 118415243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).