CID 155616502

C35H27N4OPtS-3 — CID 155616502

IUPAC—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3Sc3cccc1c32.[Pt]
InChIInChI=1S/C35H27N4OS.Pt/c1-35(2,3)22-16-17-36-33(18-22)39-27-9-6-5-8-25(27)26-14-12-23(19-29(26)39)40-24-13-15-31-30(20-24)38-21-37(4)28-10-7-11-32(41-31)34(28)38;/h5-18,21H,1-4H3;/q-3;
InChIKeyVQLPBXUYEYLAEK-UHFFFAOYSA-N
MW746.77 g/mol
LogP9.04
Rot. Bonds3

About CID 155616502

CID 155616502 (PubChem CID 155616502) has the molecular formula C35H27N4OPtS-3 and a molecular weight of 746.77 g/mol.

Molecular Properties

Compound NameCID 155616502
PubChem CID155616502
Molecular FormulaC35H27N4OPtS-3
Molecular Weight746.77 g/mol
Exact Mass746.16
IUPAC Name—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3Sc3cccc1c32.[Pt]
InChIInChI=1S/C35H27N4OS.Pt/c1-35(2,3)22-16-17-36-33(18-22)39-27-9-6-5-8-25(27)26-14-12-23(19-29(26)39)40-24-13-15-31-30(20-24)38-21-37(4)28-10-7-11-32(41-31)34(28)38;/h5-18,21H,1-4H3;/q-3;
InChIKeyVQLPBXUYEYLAEK-UHFFFAOYSA-N
XLogP9.04
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 155616502?
The IUPAC name of CID 155616502 (CID 155616502) is not available.
What is the SMILES notation for CID 155616502?
The canonical SMILES for CID 155616502 is CN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3Sc3cccc1c32.[Pt].
What is the InChIKey of CID 155616502?
The InChIKey is VQLPBXUYEYLAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N4OS.Pt/c1-35(2,3)22-16-17-36-33(18-22)39-27-9-6-5-8-25(27)26-14-12-23(19-29(26)39)40-24-13-15-31-30(20-24)38-21-37(4)28-10-7-11-32(41-31)34(28)38;/h5-18,21H,1-4H3;/q-3;.
What are the key properties of CID 155616502?
CID 155616502 has a molecular weight of 746.77 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616502 is sourced from PubChem (CID 155616502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).