CID 58620882

C31H18F7N3OPt — CID 58620882

IUPAC—
SMILES[C-]#[N+]c1c(F)c2[c-]c(c1F)C(C)(C)c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C(F)(F)F)c1F)C2=O.[Pt+2]
InChIInChI=1S/C31H18F7N3O.Pt/c1-29(2)17-13-16(25(34)27(39-5)26(17)35)28(42)15-12-14(23(32)22(24(15)33)31(36,37)38)18-8-6-9-20(40-18)30(3,4)21-11-7-10-19(29)41-21;/h6-11H,1-4H3;/q-2;+2
InChIKeyHGUAVWSOSKQRHR-UHFFFAOYSA-N
MW776.57 g/mol
LogP8.06
Rot. Bonds

About CID 58620882

CID 58620882 (PubChem CID 58620882) has the molecular formula C31H18F7N3OPt and a molecular weight of 776.57 g/mol.

Molecular Properties

Compound NameCID 58620882
PubChem CID58620882
Molecular FormulaC31H18F7N3OPt
Molecular Weight776.57 g/mol
Exact Mass776.10
IUPAC Name—
SMILES[C-]#[N+]c1c(F)c2[c-]c(c1F)C(C)(C)c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C(F)(F)F)c1F)C2=O.[Pt+2]
InChIInChI=1S/C31H18F7N3O.Pt/c1-29(2)17-13-16(25(34)27(39-5)26(17)35)28(42)15-12-14(23(32)22(24(15)33)31(36,37)38)18-8-6-9-20(40-18)30(3,4)21-11-7-10-19(29)41-21;/h6-11H,1-4H3;/q-2;+2
InChIKeyHGUAVWSOSKQRHR-UHFFFAOYSA-N
XLogP8.06
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58620882?
The IUPAC name of CID 58620882 (CID 58620882) is not available.
What is the SMILES notation for CID 58620882?
The canonical SMILES for CID 58620882 is [C-]#[N+]c1c(F)c2[c-]c(c1F)C(C)(C)c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C(F)(F)F)c1F)C2=O.[Pt+2].
What is the InChIKey of CID 58620882?
The InChIKey is HGUAVWSOSKQRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F7N3O.Pt/c1-29(2)17-13-16(25(34)27(39-5)26(17)35)28(42)15-12-14(23(32)22(24(15)33)31(36,37)38)18-8-6-9-20(40-18)30(3,4)21-11-7-10-19(29)41-21;/h6-11H,1-4H3;/q-2;+2.
What are the key properties of CID 58620882?
CID 58620882 has a molecular weight of 776.57 g/mol, XLogP of 8.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58620882 is sourced from PubChem (CID 58620882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).