CID 139177050

C48H45BF2N2O4 — CID 139177050

IUPAC—
SMILESCOc1cc(OC)cc(-c2ccc(C)cc2-c2cc3n(c2)[B-](F)(F)n2cc(-c4cc(C)ccc4-c4cc(OC)cc(OC)c4)cc2[C+]3c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C48H45BF2N2O4/c1-28-10-12-41(33-18-37(54-6)24-38(19-33)55-7)43(16-28)35-22-45-48(47-31(4)14-30(3)15-32(47)5)46-23-36(27-53(46)49(50,51)52(45)26-35)44-17-29(2)11-13-42(44)34-20-39(56-8)25-40(21-34)57-9/h10-27H,1-9H3
InChIKeyLRQZTXDQYGBXQP-UHFFFAOYSA-N
MW762.71 g/mol
LogP11.64
Rot. Bonds9

About CID 139177050

CID 139177050 (PubChem CID 139177050) has the molecular formula C48H45BF2N2O4 and a molecular weight of 762.71 g/mol.

Molecular Properties

Compound NameCID 139177050
PubChem CID139177050
Molecular FormulaC48H45BF2N2O4
Molecular Weight762.71 g/mol
Exact Mass762.34
IUPAC Name—
SMILESCOc1cc(OC)cc(-c2ccc(C)cc2-c2cc3n(c2)[B-](F)(F)n2cc(-c4cc(C)ccc4-c4cc(OC)cc(OC)c4)cc2[C+]3c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C48H45BF2N2O4/c1-28-10-12-41(33-18-37(54-6)24-38(19-33)55-7)43(16-28)35-22-45-48(47-31(4)14-30(3)15-32(47)5)46-23-36(27-53(46)49(50,51)52(45)26-35)44-17-29(2)11-13-42(44)34-20-39(56-8)25-40(21-34)57-9/h10-27H,1-9H3
InChIKeyLRQZTXDQYGBXQP-UHFFFAOYSA-N
XLogP11.64
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.71
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139177050?
The IUPAC name of CID 139177050 (CID 139177050) is not available.
What is the SMILES notation for CID 139177050?
The canonical SMILES for CID 139177050 is COc1cc(OC)cc(-c2ccc(C)cc2-c2cc3n(c2)[B-](F)(F)n2cc(-c4cc(C)ccc4-c4cc(OC)cc(OC)c4)cc2[C+]3c2c(C)cc(C)cc2C)c1.
What is the InChIKey of CID 139177050?
The InChIKey is LRQZTXDQYGBXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45BF2N2O4/c1-28-10-12-41(33-18-37(54-6)24-38(19-33)55-7)43(16-28)35-22-45-48(47-31(4)14-30(3)15-32(47)5)46-23-36(27-53(46)49(50,51)52(45)26-35)44-17-29(2)11-13-42(44)34-20-39(56-8)25-40(21-34)57-9/h10-27H,1-9H3.
What are the key properties of CID 139177050?
CID 139177050 has a molecular weight of 762.71 g/mol, XLogP of 11.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139177050 is sourced from PubChem (CID 139177050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).