CID 155616647

C48H29N4OPtS-3 — CID 155616647

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cccc(c31)S2
InChIInChI=1S/C48H29N4OS.Pt/c1-3-13-32(14-4-1)36-18-11-19-37(33-15-5-2-6-16-33)47(36)50-31-51-43-30-35(25-27-44(43)54-45-22-12-21-41(50)48(45)51)53-34-24-26-39-38-17-7-8-20-40(38)52(42(39)29-34)46-23-9-10-28-49-46;/h1-28,31H;/q-3;
InChIKeyRLVGCWZYPYXXFK-UHFFFAOYSA-N
MW904.93 g/mol
LogP12.78
Rot. Bonds6

About CID 155616647

CID 155616647 (PubChem CID 155616647) has the molecular formula C48H29N4OPtS-3 and a molecular weight of 904.93 g/mol.

Molecular Properties

Compound NameCID 155616647
PubChem CID155616647
Molecular FormulaC48H29N4OPtS-3
Molecular Weight904.93 g/mol
Exact Mass904.17
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cccc(c31)S2
InChIInChI=1S/C48H29N4OS.Pt/c1-3-13-32(14-4-1)36-18-11-19-37(33-15-5-2-6-16-33)47(36)50-31-51-43-30-35(25-27-44(43)54-45-22-12-21-41(50)48(45)51)53-34-24-26-39-38-17-7-8-20-40(38)52(42(39)29-34)46-23-9-10-28-49-46;/h1-28,31H;/q-3;
InChIKeyRLVGCWZYPYXXFK-UHFFFAOYSA-N
XLogP12.78
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.93
LogP ≤ 512.78
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 155616647?
The IUPAC name of CID 155616647 (CID 155616647) is not available.
What is the SMILES notation for CID 155616647?
The canonical SMILES for CID 155616647 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cccc(c31)S2.
What is the InChIKey of CID 155616647?
The InChIKey is RLVGCWZYPYXXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N4OS.Pt/c1-3-13-32(14-4-1)36-18-11-19-37(33-15-5-2-6-16-33)47(36)50-31-51-43-30-35(25-27-44(43)54-45-22-12-21-41(50)48(45)51)53-34-24-26-39-38-17-7-8-20-40(38)52(42(39)29-34)46-23-9-10-28-49-46;/h1-28,31H;/q-3;.
What are the key properties of CID 155616647?
CID 155616647 has a molecular weight of 904.93 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616647 is sourced from PubChem (CID 155616647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).