3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine

C47H55ClN2O2 — CID 167171523

IUPAC3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc3c2OCCO3)c2c(C)cc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C47H55ClN2O2/c1-30-26-39(49(36-20-16-33(17-21-36)45(4,5)6)37-22-18-34(19-23-37)46(7,8)9)42(48)40(27-30)50(38-14-13-15-41-44(38)52-25-24-51-41)43-31(2)28-35(29-32(43)3)47(10,11)12/h13-23,26-29H,24-25H2,1-12H3
InChIKeyKSXHVOJHNABQOC-UHFFFAOYSA-N
MW715.42 g/mol
LogP13.87
Rot. Bonds6

About 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine

3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine (PubChem CID 167171523) has the molecular formula C47H55ClN2O2 and a molecular weight of 715.42 g/mol. Its IUPAC name is 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine
PubChem CID167171523
Molecular FormulaC47H55ClN2O2
Molecular Weight715.42 g/mol
Exact Mass714.40
IUPAC Name3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc3c2OCCO3)c2c(C)cc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C47H55ClN2O2/c1-30-26-39(49(36-20-16-33(17-21-36)45(4,5)6)37-22-18-34(19-23-37)46(7,8)9)42(48)40(27-30)50(38-14-13-15-41-44(38)52-25-24-51-41)43-31(2)28-35(29-32(43)3)47(10,11)12/h13-23,26-29H,24-25H2,1-12H3
InChIKeyKSXHVOJHNABQOC-UHFFFAOYSA-N
XLogP13.87
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.42
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
3-N-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]-1-N,1-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464031
1-N,3-N-bis(3-tert-butylphenyl)-2-chloro-1-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 162423416
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine
CID 171422667
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
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,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(4-tert-butyl-2-pyridin-3-ylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162464037
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine (CID 167171523) is 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N(c2cccc3c2OCCO3)c2c(C)cc(C(C)(C)C)cc2C)c1.
What is the InChIKey of 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine?
The InChIKey is KSXHVOJHNABQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClN2O2/c1-30-26-39(49(36-20-16-33(17-21-36)45(4,5)6)37-22-18-34(19-23-37)46(7,8)9)42(48)40(27-30)50(38-14-13-15-41-44(38)52-25-24-51-41)43-31(2)28-35(29-32(43)3)47(10,11)12/h13-23,26-29H,24-25H2,1-12H3.
What are the key properties of 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine?
3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine has a molecular weight of 715.42 g/mol, XLogP of 13.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butyl-2,6-dimethylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 167171523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).