CID 158272222

C79H48BBr2O6 — CID 158272222

IUPAC—
SMILESBrc1ccc2oc3cc4c(cc3c2c1)oc1ccc(Br)cc14.C.O[B]Oc1cc2ccccc2c2ccccc12.c1ccc2c(c1)cc(-c1ccc3oc4cc5c(cc4c3c1)oc1ccc(-c3cc4ccccc4c4ccccc34)cc15)c1ccccc12
InChIInChI=1S/C46H26O2.C18H8Br2O2.C14H10BO2.CH4/c1-3-11-31-27(9-1)21-37(35-15-7-5-13-33(31)35)29-17-19-43-39(23-29)41-25-46-42(26-45(41)47-43)40-24-30(18-20-44(40)48-46)38-22-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38;19-9-1-3-15-11(5-9)13-7-18-14(8-17(13)21-15)12-6-10(20)2-4-16(12)22-18;16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;/h1-26H;1-8H;1-9,16H;1H4
InChIKeyWAQPGEZBSIMJCY-UHFFFAOYSA-N
MW1263.87 g/mol
LogP23.98
Rot. Bonds4

About CID 158272222

CID 158272222 (PubChem CID 158272222) has the molecular formula C79H48BBr2O6 and a molecular weight of 1263.87 g/mol.

Molecular Properties

Compound NameCID 158272222
PubChem CID158272222
Molecular FormulaC79H48BBr2O6
Molecular Weight1263.87 g/mol
Exact Mass1261.19
IUPAC Name—
SMILESBrc1ccc2oc3cc4c(cc3c2c1)oc1ccc(Br)cc14.C.O[B]Oc1cc2ccccc2c2ccccc12.c1ccc2c(c1)cc(-c1ccc3oc4cc5c(cc4c3c1)oc1ccc(-c3cc4ccccc4c4ccccc34)cc15)c1ccccc12
InChIInChI=1S/C46H26O2.C18H8Br2O2.C14H10BO2.CH4/c1-3-11-31-27(9-1)21-37(35-15-7-5-13-33(31)35)29-17-19-43-39(23-29)41-25-46-42(26-45(41)47-43)40-24-30(18-20-44(40)48-46)38-22-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38;19-9-1-3-15-11(5-9)13-7-18-14(8-17(13)21-15)12-6-10(20)2-4-16(12)22-18;16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;/h1-26H;1-8H;1-9,16H;1H4
InChIKeyWAQPGEZBSIMJCY-UHFFFAOYSA-N
XLogP23.98
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.87
LogP ≤ 523.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158272222?
The IUPAC name of CID 158272222 (CID 158272222) is not available.
What is the SMILES notation for CID 158272222?
The canonical SMILES for CID 158272222 is Brc1ccc2oc3cc4c(cc3c2c1)oc1ccc(Br)cc14.C.O[B]Oc1cc2ccccc2c2ccccc12.c1ccc2c(c1)cc(-c1ccc3oc4cc5c(cc4c3c1)oc1ccc(-c3cc4ccccc4c4ccccc34)cc15)c1ccccc12.
What is the InChIKey of CID 158272222?
The InChIKey is WAQPGEZBSIMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2.C18H8Br2O2.C14H10BO2.CH4/c1-3-11-31-27(9-1)21-37(35-15-7-5-13-33(31)35)29-17-19-43-39(23-29)41-25-46-42(26-45(41)47-43)40-24-30(18-20-44(40)48-46)38-22-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38;19-9-1-3-15-11(5-9)13-7-18-14(8-17(13)21-15)12-6-10(20)2-4-16(12)22-18;16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;/h1-26H;1-8H;1-9,16H;1H4.
What are the key properties of CID 158272222?
CID 158272222 has a molecular weight of 1263.87 g/mol, XLogP of 23.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158272222 is sourced from PubChem (CID 158272222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).