CID 123791182

C46H38B3BrN3O2 — CID 123791182

IUPAC—
SMILES[B]c1ccc2c(c1)c1cc([B])ccc1n2CC(O)CCc1ccc(C[B]c2ccc3c(c2)c2cc(Br)ccc2n3CC(O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C46H38B3BrN3O2/c47-32-10-15-43-38(21-32)39-22-33(48)11-16-44(39)52(43)27-36(54)14-9-29-5-7-30(8-6-29)25-49-34-12-17-45-40(23-34)41-24-35(50)13-18-46(41)53(45)28-37(55)26-51-20-19-31-3-1-2-4-42(31)51/h1-8,10-13,15-24,36-37,54-55H,9,14,25-28H2
InChIKeyMNYWSEXXPIUSDE-UHFFFAOYSA-N
MW777.17 g/mol
LogP6.79
Rot. Bonds12

About CID 123791182

CID 123791182 (PubChem CID 123791182) has the molecular formula C46H38B3BrN3O2 and a molecular weight of 777.17 g/mol.

Molecular Properties

Compound NameCID 123791182
PubChem CID123791182
Molecular FormulaC46H38B3BrN3O2
Molecular Weight777.17 g/mol
Exact Mass776.24
IUPAC Name—
SMILES[B]c1ccc2c(c1)c1cc([B])ccc1n2CC(O)CCc1ccc(C[B]c2ccc3c(c2)c2cc(Br)ccc2n3CC(O)Cn2ccc3ccccc32)cc1
InChIInChI=1S/C46H38B3BrN3O2/c47-32-10-15-43-38(21-32)39-22-33(48)11-16-44(39)52(43)27-36(54)14-9-29-5-7-30(8-6-29)25-49-34-12-17-45-40(23-34)41-24-35(50)13-18-46(41)53(45)28-37(55)26-51-20-19-31-3-1-2-4-42(31)51/h1-8,10-13,15-24,36-37,54-55H,9,14,25-28H2
InChIKeyMNYWSEXXPIUSDE-UHFFFAOYSA-N
XLogP6.79
TPSA55.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.17
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123791182?
The IUPAC name of CID 123791182 (CID 123791182) is not available.
What is the SMILES notation for CID 123791182?
The canonical SMILES for CID 123791182 is [B]c1ccc2c(c1)c1cc([B])ccc1n2CC(O)CCc1ccc(C[B]c2ccc3c(c2)c2cc(Br)ccc2n3CC(O)Cn2ccc3ccccc32)cc1.
What is the InChIKey of CID 123791182?
The InChIKey is MNYWSEXXPIUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38B3BrN3O2/c47-32-10-15-43-38(21-32)39-22-33(48)11-16-44(39)52(43)27-36(54)14-9-29-5-7-30(8-6-29)25-49-34-12-17-45-40(23-34)41-24-35(50)13-18-46(41)53(45)28-37(55)26-51-20-19-31-3-1-2-4-42(31)51/h1-8,10-13,15-24,36-37,54-55H,9,14,25-28H2.
What are the key properties of CID 123791182?
CID 123791182 has a molecular weight of 777.17 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123791182 is sourced from PubChem (CID 123791182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).