5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine

C47H42N2 — CID 139606546

IUPAC5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2cc(-c3ccccc3Cc3ccccc3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1
InChIInChI=1S/C47H42N2/c1-34-14-10-21-41(26-34)48(42-22-11-15-35(2)27-42)45-31-40(47-25-9-8-20-39(47)30-38-18-6-5-7-19-38)32-46(33-45)49(43-23-12-16-36(3)28-43)44-24-13-17-37(4)29-44/h5-29,31-33H,30H2,1-4H3
InChIKeyONTQXEONOYRAFJ-UHFFFAOYSA-N
MW634.87 g/mol
LogP13.12
Rot. Bonds9

About 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine

5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine (PubChem CID 139606546) has the molecular formula C47H42N2 and a molecular weight of 634.87 g/mol. Its IUPAC name is 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
PubChem CID139606546
Molecular FormulaC47H42N2
Molecular Weight634.87 g/mol
Exact Mass634.33
IUPAC Name5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2cc(-c3ccccc3Cc3ccccc3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1
InChIInChI=1S/C47H42N2/c1-34-14-10-21-41(26-34)48(42-22-11-15-35(2)27-42)45-31-40(47-25-9-8-20-39(47)30-38-18-6-5-7-19-38)32-46(33-45)49(43-23-12-16-36(3)28-43)44-24-13-17-37(4)29-44/h5-29,31-33H,30H2,1-4H3
InChIKeyONTQXEONOYRAFJ-UHFFFAOYSA-N
XLogP13.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-benzylphenyl)-1-N,3-N-bis(3-methylphenyl)benzene-1,3-diamine
CID 139606547
5-[[3,5-bis(3-methyl-N-(3-methylphenyl)anilino)phenyl]methyl]-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine;ethane
CID 143925244
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
3-(2-benzylphenyl)-6-(3-methylphenyl)-1,2,4,5-tetrazine
CID 44594093
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-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
2-[3-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-N-(3-methylphenyl)-N-(4-phenylphenyl)aniline
CID 167255202
5-(4-anilinophenyl)-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71054362
1-N,1-N,3-N,3-N-tetrakis(4-methoxyphenyl)-5-[(2-phenylphenyl)methyl]benzene-1,3-diamine
CID 139606564
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine (CID 139606546) is 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine is Cc1cccc(N(c2cccc(C)c2)c2cc(-c3ccccc3Cc3ccccc3)cc(N(c3cccc(C)c3)c3cccc(C)c3)c2)c1.
What is the InChIKey of 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
The InChIKey is ONTQXEONOYRAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2/c1-34-14-10-21-41(26-34)48(42-22-11-15-35(2)27-42)45-31-40(47-25-9-8-20-39(47)30-38-18-6-5-7-19-38)32-46(33-45)49(43-23-12-16-36(3)28-43)44-24-13-17-37(4)29-44/h5-29,31-33H,30H2,1-4H3.
What are the key properties of 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine?
5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine has a molecular weight of 634.87 g/mol, XLogP of 13.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylphenyl)-1-N,1-N,3-N,3-N-tetrakis(3-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 139606546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).