N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline

C45H44Br2N2 — CID 71105866

IUPACN-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
SMILESCc1cc(C)c(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4c(C)cc(C(C)(C)C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C45H44Br2N2/c1-29-25-30(2)43(31(3)26-29)48(41-21-13-37(46)14-22-41)39-17-9-34(10-18-39)35-11-19-40(20-12-35)49(42-23-15-38(47)16-24-42)44-32(4)27-36(28-33(44)5)45(6,7)8/h9-28H,1-8H3
InChIKeyWOBJGPJEYJRTSZ-UHFFFAOYSA-N
MW772.67 g/mol
LogP14.66
Rot. Bonds7

About N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline

N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline (PubChem CID 71105866) has the molecular formula C45H44Br2N2 and a molecular weight of 772.67 g/mol. Its IUPAC name is N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
PubChem CID71105866
Molecular FormulaC45H44Br2N2
Molecular Weight772.67 g/mol
Exact Mass770.19
IUPAC NameN-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
SMILESCc1cc(C)c(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4c(C)cc(C(C)(C)C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C45H44Br2N2/c1-29-25-30(2)43(31(3)26-29)48(41-21-13-37(46)14-22-41)39-17-9-34(10-18-39)35-11-19-40(20-12-35)49(42-23-15-38(47)16-24-42)44-32(4)27-36(28-33(44)5)45(6,7)8/h9-28H,1-8H3
InChIKeyWOBJGPJEYJRTSZ-UHFFFAOYSA-N
XLogP14.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.67
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-trimethyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-[4-[4-[4-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]phenyl]aniline
CID 90265211
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-methylphenyl)-4-N-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-1-N-[4-[N-(2,4,6-trimethylphenyl)-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)anilino]phenyl]-4-N-[4-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-N-[4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 59426653
5-methyl-1-N,3-N-bis(4-phenylphenyl)-1-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 118415243
9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371061
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(2,4,6-trimethylphenyl)anthracene-9,10-diamine
CID 59372209
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
9-N,10-N-bis(4-bromophenyl)-2,6-ditert-butyl-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59372230
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-4-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480578
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
4-N-(2-butyl-4-tert-butyl-6-methylphenyl)-1-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 166998387
4-N,11-N-bis(4-bromophenyl)-4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine;4-N,11-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N,11-N-diphenylpentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-4,11-diamine
CID 160662491

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline?
The IUPAC name of N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline (CID 71105866) is N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline.
What is the SMILES notation for N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline?
The canonical SMILES for N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline is Cc1cc(C)c(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4c(C)cc(C(C)(C)C)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline?
The InChIKey is WOBJGPJEYJRTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44Br2N2/c1-29-25-30(2)43(31(3)26-29)48(41-21-13-37(46)14-22-41)39-17-9-34(10-18-39)35-11-19-40(20-12-35)49(42-23-15-38(47)16-24-42)44-32(4)27-36(28-33(44)5)45(6,7)8/h9-28H,1-8H3.
What are the key properties of N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline?
N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline has a molecular weight of 772.67 g/mol, XLogP of 14.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline is sourced from PubChem (CID 71105866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).