CID 139052210

C37H39F11N9O9PS3 — CID 139052210

IUPAC—
SMILESCC#N.CC#N.CCn1c2[n+](c3ccccc31)[P-]13(F)(F)[n+]4c(n(CC)c5ccccc54)C[N+]1(C2)Cc1n(CC)c2ccccc2[n+]13.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H33F2N7P.2C2H3N.3CHF3O3S/c1-4-33-22-13-7-10-16-25(22)36-28(33)19-39-20-29-34(5-2)23-14-8-11-17-26(23)37(29)40(36,39,31,32)38-27-18-12-9-15-24(27)35(6-3)30(38)21-39;2*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,4-6,19-21H2,1-3H3;2*1H3;3*(H,5,6,7)/q+3;;;;;/p-3
InChIKeyHSLGSSVKHNLRMF-UHFFFAOYSA-K
MW1089.93 g/mol
LogP6.51
Rot. Bonds3

About CID 139052210

CID 139052210 (PubChem CID 139052210) has the molecular formula C37H39F11N9O9PS3 and a molecular weight of 1089.93 g/mol.

Molecular Properties

Compound NameCID 139052210
PubChem CID139052210
Molecular FormulaC37H39F11N9O9PS3
Molecular Weight1089.93 g/mol
Exact Mass1089.16
IUPAC Name—
SMILESCC#N.CC#N.CCn1c2[n+](c3ccccc31)[P-]13(F)(F)[n+]4c(n(CC)c5ccccc54)C[N+]1(C2)Cc1n(CC)c2ccccc2[n+]13.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H33F2N7P.2C2H3N.3CHF3O3S/c1-4-33-22-13-7-10-16-25(22)36-28(33)19-39-20-29-34(5-2)23-14-8-11-17-26(23)37(29)40(36,39,31,32)38-27-18-12-9-15-24(27)35(6-3)30(38)21-39;2*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,4-6,19-21H2,1-3H3;2*1H3;3*(H,5,6,7)/q+3;;;;;/p-3
InChIKeyHSLGSSVKHNLRMF-UHFFFAOYSA-K
XLogP6.51
TPSA245.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.93
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139052210?
The IUPAC name of CID 139052210 (CID 139052210) is not available.
What is the SMILES notation for CID 139052210?
The canonical SMILES for CID 139052210 is CC#N.CC#N.CCn1c2[n+](c3ccccc31)[P-]13(F)(F)[n+]4c(n(CC)c5ccccc54)C[N+]1(C2)Cc1n(CC)c2ccccc2[n+]13.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of CID 139052210?
The InChIKey is HSLGSSVKHNLRMF-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H33F2N7P.2C2H3N.3CHF3O3S/c1-4-33-22-13-7-10-16-25(22)36-28(33)19-39-20-29-34(5-2)23-14-8-11-17-26(23)37(29)40(36,39,31,32)38-27-18-12-9-15-24(27)35(6-3)30(38)21-39;2*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,4-6,19-21H2,1-3H3;2*1H3;3*(H,5,6,7)/q+3;;;;;/p-3.
What are the key properties of CID 139052210?
CID 139052210 has a molecular weight of 1089.93 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139052210 is sourced from PubChem (CID 139052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).