1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide

C34H39BrCl4N- — CID 167626083

IUPAC1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide
SMILESCC(C)(C)c1ccc(Cc2cccc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cccc(Br)c1Cl.[CH3-]
InChIInChI=1S/C17H18Cl2.C10H15N.C6H3BrCl2.CH3/c1-17(2,3)14-9-7-12(8-10-14)11-13-5-4-6-15(18)16(13)19;1-10(2,3)8-4-6-9(11)7-5-8;7-4-2-1-3-5(8)6(4)9;/h4-10H,11H2,1-3H3;4-7H,11H2,1-3H3;1-3H;1H3/q;;;-1
InChIKeyNCTZLAMCPUMAHE-UHFFFAOYSA-N
MW683.41 g/mol
LogP12.65
Rot. Bonds2

About 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide

1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide (PubChem CID 167626083) has the molecular formula C34H39BrCl4N- and a molecular weight of 683.41 g/mol. Its IUPAC name is 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide.

Molecular Properties

Compound Name1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide
PubChem CID167626083
Molecular FormulaC34H39BrCl4N-
Molecular Weight683.41 g/mol
Exact Mass680.10
IUPAC Name1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide
SMILESCC(C)(C)c1ccc(Cc2cccc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cccc(Br)c1Cl.[CH3-]
InChIInChI=1S/C17H18Cl2.C10H15N.C6H3BrCl2.CH3/c1-17(2,3)14-9-7-12(8-10-14)11-13-5-4-6-15(18)16(13)19;1-10(2,3)8-4-6-9(11)7-5-8;7-4-2-1-3-5(8)6(4)9;/h4-10H,11H2,1-3H3;4-7H,11H2,1-3H3;1-3H;1H3/q;;;-1
InChIKeyNCTZLAMCPUMAHE-UHFFFAOYSA-N
XLogP12.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.41
LogP ≤ 512.65
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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Related Compounds

1-Bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene
CID 160821911
Aniline;1-benzyl-3-chlorobenzene;1-bromo-3-chlorobenzene
CID 160894859
Aniline;1-benzyl-2,3-dichlorobenzene;1-bromo-2,3-dichlorobenzene
CID 161226216
Aniline;1-bromo-2,3-dichlorobenzene;1,3-dibenzyl-2-chlorobenzene
CID 161954614
1-Bromo-2,3-dichloro-5-methylbenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-methylbenzene;methane
CID 165020024
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
1-Bromo-2,3-dichloro-5-(4-phenylphenyl)benzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichloro-5-(4-phenylphenyl)benzene
CID 167674794
CID 167687064
CID 167687064
1-Tert-butyl-4-[[3-[(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)methyl]-5-chlorophenyl]methyl]-2,3,5,6-tetradeuteriobenzene;4-tert-butyl-2,3,5,6-tetradeuterioaniline;1,3-dibromo-5-chlorobenzene
CID 168401510

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide?
The IUPAC name of 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide (CID 167626083) is 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide.
What is the SMILES notation for 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide?
The canonical SMILES for 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide is CC(C)(C)c1ccc(Cc2cccc(Cl)c2Cl)cc1.CC(C)(C)c1ccc(N)cc1.Clc1cccc(Br)c1Cl.[CH3-].
What is the InChIKey of 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide?
The InChIKey is NCTZLAMCPUMAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2.C10H15N.C6H3BrCl2.CH3/c1-17(2,3)14-9-7-12(8-10-14)11-13-5-4-6-15(18)16(13)19;1-10(2,3)8-4-6-9(11)7-5-8;7-4-2-1-3-5(8)6(4)9;/h4-10H,11H2,1-3H3;4-7H,11H2,1-3H3;1-3H;1H3/q;;;-1.
What are the key properties of 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide?
1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide has a molecular weight of 683.41 g/mol, XLogP of 12.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichlorobenzene;4-tert-butylaniline;1-[(4-tert-butylphenyl)methyl]-2,3-dichlorobenzene;carbanide is sourced from PubChem (CID 167626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).