5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine

C86H88N2 — CID 176815118

IUPAC5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cc(N(c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(N(c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1
InChIInChI=1S/C86H88N2/c1-82(2,3)65-50-70(87(68-46-48-72(59-34-22-16-23-35-59)78(57-68)85(10,11)12)80-74(61-38-26-18-27-39-61)52-66(83(4,5)6)53-75(80)62-40-28-19-29-41-62)56-71(51-65)88(69-47-49-73(60-36-24-17-25-37-60)79(58-69)86(13,14)15)81-76(63-42-30-20-31-43-63)54-67(84(7,8)9)55-77(81)64-44-32-21-33-45-64/h16-58H,1-15H3
InChIKeyMKGMFUYRDSBITF-UHFFFAOYSA-N
MW1149.66 g/mol
LogP25.12
Rot. Bonds12

About 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine

5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine (PubChem CID 176815118) has the molecular formula C86H88N2 and a molecular weight of 1149.66 g/mol. Its IUPAC name is 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
PubChem CID176815118
Molecular FormulaC86H88N2
Molecular Weight1149.66 g/mol
Exact Mass1148.69
IUPAC Name5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
SMILESCC(C)(C)c1cc(N(c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(N(c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1
InChIInChI=1S/C86H88N2/c1-82(2,3)65-50-70(87(68-46-48-72(59-34-22-16-23-35-59)78(57-68)85(10,11)12)80-74(61-38-26-18-27-39-61)52-66(83(4,5)6)53-75(80)62-40-28-19-29-41-62)56-71(51-65)88(69-47-49-73(60-36-24-17-25-37-60)79(58-69)86(13,14)15)81-76(63-42-30-20-31-43-63)54-67(84(7,8)9)55-77(81)64-44-32-21-33-45-64/h16-58H,1-15H3
InChIKeyMKGMFUYRDSBITF-UHFFFAOYSA-N
XLogP25.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.66
LogP ≤ 525.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis(3-bromo-2,4,5,6-tetradeuteriophenyl)-5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)benzene-1,3-diamine
CID 171423457
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N-(3-tert-butylphenyl)-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177082488
3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline
CID 89006407
1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 170245382
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
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N,3-N-bis(3-carbazol-9-ylphenyl)-1-N-(2,6-diphenylphenyl)benzene-1,3-diamine
CID 176815115
3-[3-tert-butyl-N-(4-chloro-2,6-diphenylphenyl)-5-(N-(4-chloro-2,6-diphenylphenyl)-3-fluoroanilino)anilino]phenol
CID 176828394
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
1-N-(4-tert-butyl-2,6-diphenylphenyl)-3-N-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 176621233
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
N-(2-tert-butyl-4,6-diphenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176781165

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine (CID 176815118) is 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine is CC(C)(C)c1cc(N(c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(N(c2ccc(-c3ccccc3)c(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1.
What is the InChIKey of 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is MKGMFUYRDSBITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H88N2/c1-82(2,3)65-50-70(87(68-46-48-72(59-34-22-16-23-35-59)78(57-68)85(10,11)12)80-74(61-38-26-18-27-39-61)52-66(83(4,5)6)53-75(80)62-40-28-19-29-41-62)56-71(51-65)88(69-47-49-73(60-36-24-17-25-37-60)79(58-69)86(13,14)15)81-76(63-42-30-20-31-43-63)54-67(84(7,8)9)55-77(81)64-44-32-21-33-45-64/h16-58H,1-15H3.
What are the key properties of 5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine?
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1149.66 g/mol, XLogP of 25.12, 12 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-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 176815118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).