CID 164703913

C37H24N6OPt — CID 164703913

IUPAC—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4ccnc54)ccc2c2cccnc23)c(C)c1.[Pt+2]
InChIInChI=1S/C37H24N6O.Pt/c1-21-16-22(2)33(23(3)17-21)31-20-43-35-28(6-4-13-39-35)26-10-8-24(18-29(26)37(43)41-31)44-25-9-11-27-30(19-25)36-40-14-15-42(36)32-7-5-12-38-34(27)32;/h4-17,20H,1-3H3;/q-2;+2
InChIKeyWSRNYTUQQXRDJY-UHFFFAOYSA-N
MW763.72 g/mol
LogP8.37
Rot. Bonds3

About CID 164703913

CID 164703913 (PubChem CID 164703913) has the molecular formula C37H24N6OPt and a molecular weight of 763.72 g/mol.

Molecular Properties

Compound NameCID 164703913
PubChem CID164703913
Molecular FormulaC37H24N6OPt
Molecular Weight763.72 g/mol
Exact Mass763.17
IUPAC Name—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4ccnc54)ccc2c2cccnc23)c(C)c1.[Pt+2]
InChIInChI=1S/C37H24N6O.Pt/c1-21-16-22(2)33(23(3)17-21)31-20-43-35-28(6-4-13-39-35)26-10-8-24(18-29(26)37(43)41-31)44-25-9-11-27-30(19-25)36-40-14-15-42(36)32-7-5-12-38-34(27)32;/h4-17,20H,1-3H3;/q-2;+2
InChIKeyWSRNYTUQQXRDJY-UHFFFAOYSA-N
XLogP8.37
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.72
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164703913?
The IUPAC name of CID 164703913 (CID 164703913) is not available.
What is the SMILES notation for CID 164703913?
The canonical SMILES for CID 164703913 is Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4ccnc54)ccc2c2cccnc23)c(C)c1.[Pt+2].
What is the InChIKey of CID 164703913?
The InChIKey is WSRNYTUQQXRDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N6O.Pt/c1-21-16-22(2)33(23(3)17-21)31-20-43-35-28(6-4-13-39-35)26-10-8-24(18-29(26)37(43)41-31)44-25-9-11-27-30(19-25)36-40-14-15-42(36)32-7-5-12-38-34(27)32;/h4-17,20H,1-3H3;/q-2;+2.
What are the key properties of CID 164703913?
CID 164703913 has a molecular weight of 763.72 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164703913 is sourced from PubChem (CID 164703913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).