CID 59087081

C27H36BFN10O5PS2+ — CID 59087081

IUPAC—
SMILES[B]P(C)OC(=O)C1=C(C[n+]2cccc(N(C)CCCN(C)C)c2N=CC)CSC2C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C(=O)N12
InChIInChI=1S/C27H35BFN10O5PS2/c1-6-31-22-17(37(4)11-8-10-36(2)3)9-7-12-38(22)13-16-14-46-25-19(24(41)39(25)20(16)26(42)44-45(5)28)32-23(40)18(34-43-15-29)21-33-27(30)47-35-21/h6-7,9,12,19,25H,8,10-11,13-15H2,1-5H3,(H2-,30,32,33,35,40)/p+1/b34-18-
InChIKeySYBCZNUGABXHDY-HQDYHJHZSA-O
MW705.57 g/mol
LogP1.17
Rot. Bonds15

About CID 59087081

CID 59087081 (PubChem CID 59087081) has the molecular formula C27H36BFN10O5PS2+ and a molecular weight of 705.57 g/mol.

Molecular Properties

Compound NameCID 59087081
PubChem CID59087081
Molecular FormulaC27H36BFN10O5PS2+
Molecular Weight705.57 g/mol
Exact Mass705.21
IUPAC Name—
SMILES[B]P(C)OC(=O)C1=C(C[n+]2cccc(N(C)CCCN(C)C)c2N=CC)CSC2C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C(=O)N12
InChIInChI=1S/C27H35BFN10O5PS2/c1-6-31-22-17(37(4)11-8-10-36(2)3)9-7-12-38(22)13-16-14-46-25-19(24(41)39(25)20(16)26(42)44-45(5)28)32-23(40)18(34-43-15-29)21-33-27(30)47-35-21/h6-7,9,12,19,25H,8,10-11,13-15H2,1-5H3,(H2-,30,32,33,35,40)/p+1/b34-18-
InChIKeySYBCZNUGABXHDY-HQDYHJHZSA-O
XLogP1.17
TPSA171.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.57
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59087081?
The IUPAC name of CID 59087081 (CID 59087081) is not available.
What is the SMILES notation for CID 59087081?
The canonical SMILES for CID 59087081 is [B]P(C)OC(=O)C1=C(C[n+]2cccc(N(C)CCCN(C)C)c2N=CC)CSC2C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C(=O)N12.
What is the InChIKey of CID 59087081?
The InChIKey is SYBCZNUGABXHDY-HQDYHJHZSA-O. The full InChI is InChI=1S/C27H35BFN10O5PS2/c1-6-31-22-17(37(4)11-8-10-36(2)3)9-7-12-38(22)13-16-14-46-25-19(24(41)39(25)20(16)26(42)44-45(5)28)32-23(40)18(34-43-15-29)21-33-27(30)47-35-21/h6-7,9,12,19,25H,8,10-11,13-15H2,1-5H3,(H2-,30,32,33,35,40)/p+1/b34-18-.
What are the key properties of CID 59087081?
CID 59087081 has a molecular weight of 705.57 g/mol, XLogP of 1.17, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59087081 is sourced from PubChem (CID 59087081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).