CID 164704201

C37H23N5OPt — CID 164704201

IUPAC—
SMILESCc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4cc(-c6ccccc6)nc54)ccc3c3ccccc3n2c1C.[Pt+2]
InChIInChI=1S/C37H23N5O.Pt/c1-22-23(2)42-34-13-7-6-11-29(34)27-16-14-26(20-32(27)37(42)39-22)43-25-15-17-28-30-12-8-18-38-35(30)41-21-33(24-9-4-3-5-10-24)40-36(41)31(28)19-25;/h3-18,21H,1-2H3;/q-2;+2
InChIKeyHLDYLDBSUIXLKI-UHFFFAOYSA-N
MW748.70 g/mol
LogP8.66
Rot. Bonds3

About CID 164704201

CID 164704201 (PubChem CID 164704201) has the molecular formula C37H23N5OPt and a molecular weight of 748.70 g/mol.

Molecular Properties

Compound NameCID 164704201
PubChem CID164704201
Molecular FormulaC37H23N5OPt
Molecular Weight748.70 g/mol
Exact Mass748.16
IUPAC Name—
SMILESCc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4cc(-c6ccccc6)nc54)ccc3c3ccccc3n2c1C.[Pt+2]
InChIInChI=1S/C37H23N5O.Pt/c1-22-23(2)42-34-13-7-6-11-29(34)27-16-14-26(20-32(27)37(42)39-22)43-25-15-17-28-30-12-8-18-38-35(30)41-21-33(24-9-4-3-5-10-24)40-36(41)31(28)19-25;/h3-18,21H,1-2H3;/q-2;+2
InChIKeyHLDYLDBSUIXLKI-UHFFFAOYSA-N
XLogP8.66
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 164704201?
The IUPAC name of CID 164704201 (CID 164704201) is not available.
What is the SMILES notation for CID 164704201?
The canonical SMILES for CID 164704201 is Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4cc(-c6ccccc6)nc54)ccc3c3ccccc3n2c1C.[Pt+2].
What is the InChIKey of CID 164704201?
The InChIKey is HLDYLDBSUIXLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5O.Pt/c1-22-23(2)42-34-13-7-6-11-29(34)27-16-14-26(20-32(27)37(42)39-22)43-25-15-17-28-30-12-8-18-38-35(30)41-21-33(24-9-4-3-5-10-24)40-36(41)31(28)19-25;/h3-18,21H,1-2H3;/q-2;+2.
What are the key properties of CID 164704201?
CID 164704201 has a molecular weight of 748.70 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164704201 is sourced from PubChem (CID 164704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).