2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene

C42H68Br2 — CID 101246541

IUPAC2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)CCCCCCCCC(C)(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2Br)c1
InChIInChI=1S/C42H68Br2/c1-37(2,3)29-25-31(39(7,8)9)35(43)33(27-29)41(13,14)23-21-19-17-18-20-22-24-42(15,16)34-28-30(38(4,5)6)26-32(36(34)44)40(10,11)12/h25-28H,17-24H2,1-16H3
InChIKeyVKCGQAZVFAKSRH-UHFFFAOYSA-N
MW732.81 g/mol
LogP14.78
Rot. Bonds11

About 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene

2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene (PubChem CID 101246541) has the molecular formula C42H68Br2 and a molecular weight of 732.81 g/mol. Its IUPAC name is 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene
PubChem CID101246541
Molecular FormulaC42H68Br2
Molecular Weight732.81 g/mol
Exact Mass730.37
IUPAC Name2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)CCCCCCCCC(C)(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2Br)c1
InChIInChI=1S/C42H68Br2/c1-37(2,3)29-25-31(39(7,8)9)35(43)33(27-29)41(13,14)23-21-19-17-18-20-22-24-42(15,16)34-28-30(38(4,5)6)26-32(36(34)44)40(10,11)12/h25-28H,17-24H2,1-16H3
InChIKeyVKCGQAZVFAKSRH-UHFFFAOYSA-N
XLogP14.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.81
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene?
The IUPAC name of 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene (CID 101246541) is 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene.
What is the SMILES notation for 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene?
The canonical SMILES for 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene is CC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)CCCCCCCCC(C)(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2Br)c1.
What is the InChIKey of 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene?
The InChIKey is VKCGQAZVFAKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68Br2/c1-37(2,3)29-25-31(39(7,8)9)35(43)33(27-29)41(13,14)23-21-19-17-18-20-22-24-42(15,16)34-28-30(38(4,5)6)26-32(36(34)44)40(10,11)12/h25-28H,17-24H2,1-16H3.
What are the key properties of 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene?
2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene has a molecular weight of 732.81 g/mol, XLogP of 14.78, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[11-(2-bromo-3,5-ditert-butylphenyl)-2,11-dimethyldodecan-2-yl]-3,5-ditert-butylbenzene is sourced from PubChem (CID 101246541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).