1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine

C62H56N2 — CID 90097412

IUPAC1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(-c4ccccc4)cc3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C62H56N2/c1-61(2,3)53-30-38-57(39-31-53)63(55-34-26-49(27-35-55)46-18-12-8-13-19-46)59-42-52(51-24-22-48(23-25-51)45-16-10-7-11-17-45)43-60(44-59)64(58-40-32-54(33-41-58)62(4,5)6)56-36-28-50(29-37-56)47-20-14-9-15-21-47/h7-44H,1-6H3
InChIKeyKGWCUMSMNHHIES-UHFFFAOYSA-N
MW829.14 g/mol
LogP17.89
Rot. Bonds10

About 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine

1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 90097412) has the molecular formula C62H56N2 and a molecular weight of 829.14 g/mol. Its IUPAC name is 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
PubChem CID90097412
Molecular FormulaC62H56N2
Molecular Weight829.14 g/mol
Exact Mass828.44
IUPAC Name1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(-c4ccccc4)cc3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C62H56N2/c1-61(2,3)53-30-38-57(39-31-53)63(55-34-26-49(27-35-55)46-18-12-8-13-19-46)59-42-52(51-24-22-48(23-25-51)45-16-10-7-11-17-45)43-60(44-59)64(58-40-32-54(33-41-58)62(4,5)6)56-36-28-50(29-37-56)47-20-14-9-15-21-47/h7-44H,1-6H3
InChIKeyKGWCUMSMNHHIES-UHFFFAOYSA-N
XLogP17.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N-bis(4-phenylphenyl)-5-[3-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 90097413
N-(4-tert-butylphenyl)-3-[3-(N-(4-tert-butylphenyl)-4-phenylanilino)-5-methoxyphenyl]-5-methoxy-N-(4-phenylphenyl)aniline
CID 90097424
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880
4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[2-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]propan-2-yl]phenyl]aniline
CID 158713141
4-phenyl-N-(4-phenylphenyl)-N-[4-[tris[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]methyl]phenyl]aniline
CID 90076806
N-[4-[4-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]phenyl]-N,3,5-triphenylaniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,3,5-triphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159721159
4-tert-butyl-N,N-diphenylaniline
CID 11312667
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
N-[4-[4-(N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 161155086
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171
5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 156546852
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine (CID 90097412) is 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(-c4ccccc4)cc3)cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is KGWCUMSMNHHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N2/c1-61(2,3)53-30-38-57(39-31-53)63(55-34-26-49(27-35-55)46-18-12-8-13-19-46)59-42-52(51-24-22-48(23-25-51)45-16-10-7-11-17-45)43-60(44-59)64(58-40-32-54(33-41-58)62(4,5)6)56-36-28-50(29-37-56)47-20-14-9-15-21-47/h7-44H,1-6H3.
What are the key properties of 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine?
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 829.14 g/mol, XLogP of 17.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 90097412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).