1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride

C44H44BrCl4N2- — CID 167631839

IUPAC1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(Cl)c2Cl)cc1.Clc1cc(-c2ccccc2)cc(Br)c1Cl.[2H-]
InChIInChI=1S/C22H21Cl2N.C12H7BrCl2.C10H15N.H/c1-22(2,3)17-9-11-18(12-10-17)25-20-14-16(13-19(23)21(20)24)15-7-5-4-6-8-15;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-10(2,3)8-4-6-9(11)7-5-8;/h4-14,25H,1-3H3;1-7H;4-7H,11H2,1-3H3;/q;;;-1/i;;;1+1
InChIKeyNXLSQOARULJOHJ-SGNQUONSSA-N
MW823.57 g/mol
LogP15.80
Rot. Bonds4

About 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride

1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride (PubChem CID 167631839) has the molecular formula C44H44BrCl4N2- and a molecular weight of 823.57 g/mol. Its IUPAC name is 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride.

Molecular Properties

Compound Name1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride
PubChem CID167631839
Molecular FormulaC44H44BrCl4N2-
Molecular Weight823.57 g/mol
Exact Mass820.15
IUPAC Name1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(Cl)c2Cl)cc1.Clc1cc(-c2ccccc2)cc(Br)c1Cl.[2H-]
InChIInChI=1S/C22H21Cl2N.C12H7BrCl2.C10H15N.H/c1-22(2,3)17-9-11-18(12-10-17)25-20-14-16(13-19(23)21(20)24)15-7-5-4-6-8-15;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-10(2,3)8-4-6-9(11)7-5-8;/h4-14,25H,1-3H3;1-7H;4-7H,11H2,1-3H3;/q;;;-1/i;;;1+1
InChIKeyNXLSQOARULJOHJ-SGNQUONSSA-N
XLogP15.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.57
LogP ≤ 515.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride?
The IUPAC name of 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride (CID 167631839) is 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride.
What is the SMILES notation for 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride?
The canonical SMILES for 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride is CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(Cl)c2Cl)cc1.Clc1cc(-c2ccccc2)cc(Br)c1Cl.[2H-].
What is the InChIKey of 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride?
The InChIKey is NXLSQOARULJOHJ-SGNQUONSSA-N. The full InChI is InChI=1S/C22H21Cl2N.C12H7BrCl2.C10H15N.H/c1-22(2,3)17-9-11-18(12-10-17)25-20-14-16(13-19(23)21(20)24)15-7-5-4-6-8-15;13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8;1-10(2,3)8-4-6-9(11)7-5-8;/h4-14,25H,1-3H3;1-7H;4-7H,11H2,1-3H3;/q;;;-1/i;;;1+1.
What are the key properties of 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride?
1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride has a molecular weight of 823.57 g/mol, XLogP of 15.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichloro-5-phenylbenzene;4-tert-butylaniline;N-(4-tert-butylphenyl)-2,3-dichloro-5-phenylaniline;deuteride is sourced from PubChem (CID 167631839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).