CID 165395578

C30H39BFN4O2PS+ — CID 165395578

IUPAC—
SMILESCC.CC[B]c1ccc2[nH]c(C(=O)NCCc3cc([P+]4(CC)NO4)c(C)c(-c4ccc(F)cc4)n3)cc2c1.CS
InChIInChI=1S/C27H28BFN4O2P.C2H6.CH4S/c1-4-28-20-8-11-23-19(14-20)15-24(32-23)27(34)30-13-12-22-16-25(36(5-2)33-35-36)17(3)26(31-22)18-6-9-21(29)10-7-18;2*1-2/h6-11,14-16,33H,4-5,12-13H2,1-3H3,(H-,30,32,34);1-2H3;2H,1H3/p+1
InChIKeyHQRXXCJAVBGOMO-UHFFFAOYSA-O
MW580.52 g/mol
LogP6.02
Rot. Bonds9

About CID 165395578

CID 165395578 (PubChem CID 165395578) has the molecular formula C30H39BFN4O2PS+ and a molecular weight of 580.52 g/mol.

Molecular Properties

Compound NameCID 165395578
PubChem CID165395578
Molecular FormulaC30H39BFN4O2PS+
Molecular Weight580.52 g/mol
Exact Mass580.26
IUPAC Name—
SMILESCC.CC[B]c1ccc2[nH]c(C(=O)NCCc3cc([P+]4(CC)NO4)c(C)c(-c4ccc(F)cc4)n3)cc2c1.CS
InChIInChI=1S/C27H28BFN4O2P.C2H6.CH4S/c1-4-28-20-8-11-23-19(14-20)15-24(32-23)27(34)30-13-12-22-16-25(36(5-2)33-35-36)17(3)26(31-22)18-6-9-21(29)10-7-18;2*1-2/h6-11,14-16,33H,4-5,12-13H2,1-3H3,(H-,30,32,34);1-2H3;2H,1H3/p+1
InChIKeyHQRXXCJAVBGOMO-UHFFFAOYSA-O
XLogP6.02
TPSA92.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165395578?
The IUPAC name of CID 165395578 (CID 165395578) is not available.
What is the SMILES notation for CID 165395578?
The canonical SMILES for CID 165395578 is CC.CC[B]c1ccc2[nH]c(C(=O)NCCc3cc([P+]4(CC)NO4)c(C)c(-c4ccc(F)cc4)n3)cc2c1.CS.
What is the InChIKey of CID 165395578?
The InChIKey is HQRXXCJAVBGOMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28BFN4O2P.C2H6.CH4S/c1-4-28-20-8-11-23-19(14-20)15-24(32-23)27(34)30-13-12-22-16-25(36(5-2)33-35-36)17(3)26(31-22)18-6-9-21(29)10-7-18;2*1-2/h6-11,14-16,33H,4-5,12-13H2,1-3H3,(H-,30,32,34);1-2H3;2H,1H3/p+1.
What are the key properties of CID 165395578?
CID 165395578 has a molecular weight of 580.52 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165395578 is sourced from PubChem (CID 165395578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).