1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide

C46H47BrCl4N- — CID 167636666

IUPAC1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide
SMILESCC(C)(C)c1ccc(N)cc1.[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(Br)c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(Cc3ccc(C(C)(C)C)cc3)c2)c([2H])c1[2H].[CH3-]
InChIInChI=1S/C23H22Cl2.C12H7BrCl2.C10H15N.CH3/c1-23(2,3)20-11-9-16(10-12-20)13-19-14-18(15-21(24)22(19)25)17-7-5-4-6-8-17;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;/h4-12,14-15H,13H2,1-3H3;1-7H;4-7H,11H2,1-3H3;1H3/q;;;-1/i4D,5D,6D,7D,8D;1D,2D,3D,4D,5D;;
InChIKeyOORBFQUODBBLSF-BRCNHYJASA-N
MW845.67 g/mol
LogP15.99
Rot. Bonds4

About 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide

1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide (PubChem CID 167636666) has the molecular formula C46H47BrCl4N- and a molecular weight of 845.67 g/mol. Its IUPAC name is 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide.

Molecular Properties

Compound Name1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide
PubChem CID167636666
Molecular FormulaC46H47BrCl4N-
Molecular Weight845.67 g/mol
Exact Mass842.23
IUPAC Name1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide
SMILESCC(C)(C)c1ccc(N)cc1.[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(Br)c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(Cc3ccc(C(C)(C)C)cc3)c2)c([2H])c1[2H].[CH3-]
InChIInChI=1S/C23H22Cl2.C12H7BrCl2.C10H15N.CH3/c1-23(2,3)20-11-9-16(10-12-20)13-19-14-18(15-21(24)22(19)25)17-7-5-4-6-8-17;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;/h4-12,14-15H,13H2,1-3H3;1-7H;4-7H,11H2,1-3H3;1H3/q;;;-1/i4D,5D,6D,7D,8D;1D,2D,3D,4D,5D;;
InChIKeyOORBFQUODBBLSF-BRCNHYJASA-N
XLogP15.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.67
LogP ≤ 515.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide?
The IUPAC name of 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide (CID 167636666) is 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide.
What is the SMILES notation for 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide?
The canonical SMILES for 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide is CC(C)(C)c1ccc(N)cc1.[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(Br)c2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cc(Cl)c(Cl)c(Cc3ccc(C(C)(C)C)cc3)c2)c([2H])c1[2H].[CH3-].
What is the InChIKey of 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide?
The InChIKey is OORBFQUODBBLSF-BRCNHYJASA-N. The full InChI is InChI=1S/C23H22Cl2.C12H7BrCl2.C10H15N.CH3/c1-23(2,3)20-11-9-16(10-12-20)13-19-14-18(15-21(24)22(19)25)17-7-5-4-6-8-17;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;/h4-12,14-15H,13H2,1-3H3;1-7H;4-7H,11H2,1-3H3;1H3/q;;;-1/i4D,5D,6D,7D,8D;1D,2D,3D,4D,5D;;.
What are the key properties of 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide?
1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide has a molecular weight of 845.67 g/mol, XLogP of 15.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4,5-dichlorophenyl)-2,3,4,5,6-pentadeuteriobenzene;4-tert-butylaniline;1-[3-[(4-tert-butylphenyl)methyl]-4,5-dichlorophenyl]-2,3,4,5,6-pentadeuteriobenzene;carbanide is sourced from PubChem (CID 167636666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).