CID 123344252

C57H70BBr — CID 123344252

IUPAC—
SMILES[B]c1ccc2c(c1)C(CCCCCCCC)C(CCCCCCCC)c1cc3c(cc1-2)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(Br)ccc1-3
InChIInChI=1S/C57H70BBr/c1-9-11-13-15-17-19-21-45-46(22-20-18-16-14-12-10-2)50-37-52-48-34-32-44(59)36-53(48)57(41-27-23-39(24-28-41)55(3,4)5,42-29-25-40(26-30-42)56(6,7)8)54(52)38-51(50)47-33-31-43(58)35-49(45)47/h23-38,45-46H,9-22H2,1-8H3
InChIKeyJBTFFVVWQMMOEX-UHFFFAOYSA-N
MW845.90 g/mol
LogP16.55
Rot. Bonds16

About CID 123344252

CID 123344252 (PubChem CID 123344252) has the molecular formula C57H70BBr and a molecular weight of 845.90 g/mol.

Molecular Properties

Compound NameCID 123344252
PubChem CID123344252
Molecular FormulaC57H70BBr
Molecular Weight845.90 g/mol
Exact Mass844.48
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(CCCCCCCC)C(CCCCCCCC)c1cc3c(cc1-2)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(Br)ccc1-3
InChIInChI=1S/C57H70BBr/c1-9-11-13-15-17-19-21-45-46(22-20-18-16-14-12-10-2)50-37-52-48-34-32-44(59)36-53(48)57(41-27-23-39(24-28-41)55(3,4)5,42-29-25-40(26-30-42)56(6,7)8)54(52)38-51(50)47-33-31-43(58)35-49(45)47/h23-38,45-46H,9-22H2,1-8H3
InChIKeyJBTFFVVWQMMOEX-UHFFFAOYSA-N
XLogP16.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.90
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123344252?
The IUPAC name of CID 123344252 (CID 123344252) is not available.
What is the SMILES notation for CID 123344252?
The canonical SMILES for CID 123344252 is [B]c1ccc2c(c1)C(CCCCCCCC)C(CCCCCCCC)c1cc3c(cc1-2)C(c1ccc(C(C)(C)C)cc1)(c1ccc(C(C)(C)C)cc1)c1cc(Br)ccc1-3.
What is the InChIKey of CID 123344252?
The InChIKey is JBTFFVVWQMMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H70BBr/c1-9-11-13-15-17-19-21-45-46(22-20-18-16-14-12-10-2)50-37-52-48-34-32-44(59)36-53(48)57(41-27-23-39(24-28-41)55(3,4)5,42-29-25-40(26-30-42)56(6,7)8)54(52)38-51(50)47-33-31-43(58)35-49(45)47/h23-38,45-46H,9-22H2,1-8H3.
What are the key properties of CID 123344252?
CID 123344252 has a molecular weight of 845.90 g/mol, XLogP of 16.55, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123344252 is sourced from PubChem (CID 123344252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).