CID 153428804

C38H27N3OPt — CID 153428804

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3c2)c1.[Pt+2]
InChIInChI=1S/C38H27N3O.Pt/c1-38(2,3)26-18-19-39-33(22-26)25-20-24-10-4-5-11-28(24)36(21-25)42-27-16-17-29-30-12-6-8-14-34(30)41-35-15-9-7-13-32(35)40-37(41)31(29)23-27;/h4-20,22H,1-3H3;/q-2;+2
InChIKeyNDZKLZSLFDMBCZ-UHFFFAOYSA-N
MW736.73 g/mol
LogP9.70
Rot. Bonds3

About CID 153428804

CID 153428804 (PubChem CID 153428804) has the molecular formula C38H27N3OPt and a molecular weight of 736.73 g/mol.

Molecular Properties

Compound NameCID 153428804
PubChem CID153428804
Molecular FormulaC38H27N3OPt
Molecular Weight736.73 g/mol
Exact Mass736.18
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3c2)c1.[Pt+2]
InChIInChI=1S/C38H27N3O.Pt/c1-38(2,3)26-18-19-39-33(22-26)25-20-24-10-4-5-11-28(24)36(21-25)42-27-16-17-29-30-12-6-8-14-34(30)41-35-15-9-7-13-32(35)40-37(41)31(29)23-27;/h4-20,22H,1-3H3;/q-2;+2
InChIKeyNDZKLZSLFDMBCZ-UHFFFAOYSA-N
XLogP9.70
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 153428804?
The IUPAC name of CID 153428804 (CID 153428804) is not available.
What is the SMILES notation for CID 153428804?
The canonical SMILES for CID 153428804 is CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3c2)c1.[Pt+2].
What is the InChIKey of CID 153428804?
The InChIKey is NDZKLZSLFDMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3O.Pt/c1-38(2,3)26-18-19-39-33(22-26)25-20-24-10-4-5-11-28(24)36(21-25)42-27-16-17-29-30-12-6-8-14-34(30)41-35-15-9-7-13-32(35)40-37(41)31(29)23-27;/h4-20,22H,1-3H3;/q-2;+2.
What are the key properties of CID 153428804?
CID 153428804 has a molecular weight of 736.73 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428804 is sourced from PubChem (CID 153428804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).