2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane

C61H80BrN3 — CID 167515767

IUPAC2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane
SMILESCCC.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(C(C)(C)C)cc1)c1cccc(Nc2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Br)c1
InChIInChI=1S/C58H72BrN3.C3H8/c1-38-33-43(57(12,13)14)34-39(2)53(38)62(48-31-25-42(26-32-48)56(9,10)11)49-20-18-19-45(37-49)60-50-35-44(58(15,16)17)36-51(52(50)59)61(46-27-21-40(22-28-46)54(3,4)5)47-29-23-41(24-30-47)55(6,7)8;1-3-2/h18-37,60H,1-17H3;3H2,1-2H3
InChIKeyOPYFZORNBBIIEN-UHFFFAOYSA-N
MW935.24 g/mol
LogP19.65
Rot. Bonds8

About 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane

2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane (PubChem CID 167515767) has the molecular formula C61H80BrN3 and a molecular weight of 935.24 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane
PubChem CID167515767
Molecular FormulaC61H80BrN3
Molecular Weight935.24 g/mol
Exact Mass933.55
IUPAC Name2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane
SMILESCCC.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(C(C)(C)C)cc1)c1cccc(Nc2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Br)c1
InChIInChI=1S/C58H72BrN3.C3H8/c1-38-33-43(57(12,13)14)34-39(2)53(38)62(48-31-25-42(26-32-48)56(9,10)11)49-20-18-19-45(37-49)60-50-35-44(58(15,16)17)36-51(52(50)59)61(46-27-21-40(22-28-46)54(3,4)5)47-29-23-41(24-30-47)55(6,7)8;1-3-2/h18-37,60H,1-17H3;3H2,1-2H3
InChIKeyOPYFZORNBBIIEN-UHFFFAOYSA-N
XLogP19.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.24
LogP ≤ 519.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-tert-butyl-3-N,3-N-bis(4-tert-butylphenyl)-1-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 167515729
2-bromo-5-tert-butyl-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)benzene-1,3-diamine
CID 170723522
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
1-N-(4-tert-butyl-2-phenylphenyl)-3-N,3-N-diphenylbenzene-1,3-diamine
CID 164550748
N,N-bis(4-tert-butylphenyl)-3-methylaniline
CID 139326638
2-bromo-1-N,3-N-bis(3-tert-butylphenyl)-1-N,3-N-bis(4-chlorophenyl)-5-methylbenzene-1,3-diamine
CID 170723435
3-N-(4-tert-butylphenyl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117028949
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
CID 168993959
CID 168993959
3-N-(2-benzofuran-5-yl)-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-2-chloro-1-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-bis(4-tert-butylphenyl)-1-N-phenylbenzene-1,3-diamine;N-(5-tert-butyl-2,3-dichlorophenyl)-N-phenyl-2-benzofuran-5-amine
CID 159395197
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
5-tert-butyl-1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-3-N-[9-(3-chlorophenyl)-6-methylcarbazol-2-yl]benzene-1,3-diamine
CID 176885566

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane?
The IUPAC name of 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane (CID 167515767) is 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane.
What is the SMILES notation for 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane?
The canonical SMILES for 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane is CCC.Cc1cc(C(C)(C)C)cc(C)c1N(c1ccc(C(C)(C)C)cc1)c1cccc(Nc2cc(C(C)(C)C)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Br)c1.
What is the InChIKey of 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane?
The InChIKey is OPYFZORNBBIIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72BrN3.C3H8/c1-38-33-43(57(12,13)14)34-39(2)53(38)62(48-31-25-42(26-32-48)56(9,10)11)49-20-18-19-45(37-49)60-50-35-44(58(15,16)17)36-51(52(50)59)61(46-27-21-40(22-28-46)54(3,4)5)47-29-23-41(24-30-47)55(6,7)8;1-3-2/h18-37,60H,1-17H3;3H2,1-2H3.
What are the key properties of 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane?
2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane has a molecular weight of 935.24 g/mol, XLogP of 19.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-1-N-[3-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]-3-N,3-N-bis(4-tert-butylphenyl)benzene-1,3-diamine;propane is sourced from PubChem (CID 167515767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).