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

C66H62Br2N2 — CID 171423457

IUPAC1-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
SMILES[2H]c1c([2H])c(Br)c([2H])c(N(c2cc(N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c([2H])c([2H])c(Br)c3[2H])cc(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1[2H]
InChIInChI=1S/C66H62Br2N2/c1-64(2,3)49-36-56(69(54-34-22-32-52(67)42-54)62-58(45-24-14-10-15-25-45)38-50(65(4,5)6)39-59(62)46-26-16-11-17-27-46)44-57(37-49)70(55-35-23-33-53(68)43-55)63-60(47-28-18-12-19-29-47)40-51(66(7,8)9)41-61(63)48-30-20-13-21-31-48/h10-44H,1-9H3/i22D,23D,32D,33D,34D,35D,42D,43D
InChIKeyCQFQJRRCTFSPFJ-UIDSVWOSSA-N
MW1051.09 g/mol
LogP20.71
Rot. Bonds10

About 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

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 (PubChem CID 171423457) has the molecular formula C66H62Br2N2 and a molecular weight of 1051.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID171423457
Molecular FormulaC66H62Br2N2
Molecular Weight1051.09 g/mol
Exact Mass1048.38
IUPAC Name1-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
SMILES[2H]c1c([2H])c(Br)c([2H])c(N(c2cc(N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c([2H])c([2H])c(Br)c3[2H])cc(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1[2H]
InChIInChI=1S/C66H62Br2N2/c1-64(2,3)49-36-56(69(54-34-22-32-52(67)42-54)62-58(45-24-14-10-15-25-45)38-50(65(4,5)6)39-59(62)46-26-16-11-17-27-46)44-57(37-49)70(55-35-23-33-53(68)43-55)63-60(47-28-18-12-19-29-47)40-51(66(7,8)9)41-61(63)48-30-20-13-21-31-48/h10-44H,1-9H3/i22D,23D,32D,33D,34D,35D,42D,43D
InChIKeyCQFQJRRCTFSPFJ-UIDSVWOSSA-N
XLogP20.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.09
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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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-bis(4-tert-butylphenyl)phenyl]benzene-1,3-diamine
CID 171423598
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
5-tert-butyl-3-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-dibenzofuran-1-yl-3-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,3-diamine
CID 176825364
N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
1-N,3-N-bis[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 169282157
5-tert-butyl-3-N-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-1-N-(4-tert-butyl-2,6-diphenylphenyl)-1-N-[4-(3,5-diphenylphenyl)phenyl]-3-N-[3-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)phenyl]benzene-1,3-diamine
CID 177078383
3-bromo-5-tert-butyl-N,N-diphenylaniline
CID 164760129
1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-5-(2,2-dimethylpropyl)benzene-1,3-diamine
CID 177103174
N-(3-bromo-5-tert-butylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 177067483
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
1-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]-1-N-(4-bromophenyl)-5-tert-butyl-3-N-(3-chlorophenyl)benzene-1,3-diamine
CID 176873695
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(Br)c([2H])c(N(c2cc(N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c([2H])c([2H])c(Br)c3[2H])cc(C(C)(C)C)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1[2H].
What is the InChIKey of 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?
The InChIKey is CQFQJRRCTFSPFJ-UIDSVWOSSA-N. The full InChI is InChI=1S/C66H62Br2N2/c1-64(2,3)49-36-56(69(54-34-22-32-52(67)42-54)62-58(45-24-14-10-15-25-45)38-50(65(4,5)6)39-59(62)46-26-16-11-17-27-46)44-57(37-49)70(55-35-23-33-53(68)43-55)63-60(47-28-18-12-19-29-47)40-51(66(7,8)9)41-61(63)48-30-20-13-21-31-48/h10-44H,1-9H3/i22D,23D,32D,33D,34D,35D,42D,43D.
What are the key properties of 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?
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 has a molecular weight of 1051.09 g/mol, XLogP of 20.71, 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(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 is sourced from PubChem (CID 171423457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).