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

C106H80N2 — CID 171445880

IUPAC5-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
SMILESCC(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(-c3ccccc3)c2)cc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C106H80N2/c1-106(2,3)93-68-96(107(94-58-54-81(55-59-94)75-34-14-4-15-35-75)98-71-100(83-46-26-10-27-47-83)104(101(72-98)84-48-28-11-29-49-84)91-64-87(77-38-18-6-19-39-77)62-88(65-91)78-40-20-7-21-41-78)70-97(69-93)108(95-60-56-82(57-61-95)76-36-16-5-17-37-76)99-73-102(85-50-30-12-31-51-85)105(103(74-99)86-52-32-13-33-53-86)92-66-89(79-42-22-8-23-43-79)63-90(67-92)80-44-24-9-25-45-80/h4-74H,1-3H3
InChIKeyNEWWTZCXETUBCA-UHFFFAOYSA-N
MW1381.82 g/mol
LogP29.93
Rot. Bonds18

About 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

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 (PubChem CID 171445880) has the molecular formula C106H80N2 and a molecular weight of 1381.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID171445880
Molecular FormulaC106H80N2
Molecular Weight1381.82 g/mol
Exact Mass1380.63
IUPAC Name5-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
SMILESCC(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(-c3ccccc3)c2)cc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C106H80N2/c1-106(2,3)93-68-96(107(94-58-54-81(55-59-94)75-34-14-4-15-35-75)98-71-100(83-46-26-10-27-47-83)104(101(72-98)84-48-28-11-29-49-84)91-64-87(77-38-18-6-19-39-77)62-88(65-91)78-40-20-7-21-41-78)70-97(69-93)108(95-60-56-82(57-61-95)76-36-16-5-17-37-76)99-73-102(85-50-30-12-31-51-85)105(103(74-99)86-52-32-13-33-53-86)92-66-89(79-42-22-8-23-43-79)63-90(67-92)80-44-24-9-25-45-80/h4-74H,1-3H3
InChIKeyNEWWTZCXETUBCA-UHFFFAOYSA-N
XLogP29.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.82
LogP ≤ 529.93
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,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
N-[4-(2,3-diphenylphenyl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 146665501
N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-3-(2,4,6-triphenylphenyl)aniline
CID 126492683
2-N,6-N-bis(4-tert-butylphenyl)-2-N,6-N-bis(4-methylphenyl)-4,8-diphenylnaphthalene-2,6-diamine
CID 121383915
N-[4-[2-(3,5-diphenylphenyl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 146665575
3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 58389701
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
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
N,N-diphenyl-4-[3-phenyl-5-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 121368277
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
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
N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(-c3ccccc3)c2)cc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c(-c3ccccc3)c2)c1.
What is the InChIKey of 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?
The InChIKey is NEWWTZCXETUBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H80N2/c1-106(2,3)93-68-96(107(94-58-54-81(55-59-94)75-34-14-4-15-35-75)98-71-100(83-46-26-10-27-47-83)104(101(72-98)84-48-28-11-29-49-84)91-64-87(77-38-18-6-19-39-77)62-88(65-91)78-40-20-7-21-41-78)70-97(69-93)108(95-60-56-82(57-61-95)76-36-16-5-17-37-76)99-73-102(85-50-30-12-31-51-85)105(103(74-99)86-52-32-13-33-53-86)92-66-89(79-42-22-8-23-43-79)63-90(67-92)80-44-24-9-25-45-80/h4-74H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1381.82 g/mol, XLogP of 29.93, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171445880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).