CID 164703846

C47H27N5OPt — CID 164703846

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c(-c4ccccc4)c(-c4ccccc4)nc32)ccc2c1c1ncc(-c3ccccc3)n1c1ccccc21
InChIInChI=1S/C47H27N5O.Pt/c1-4-13-30(14-5-1)42-29-49-46-38-27-33(22-24-35(38)36-19-10-11-20-40(36)51(42)46)53-34-23-25-37-39(28-34)47-50-43(31-15-6-2-7-16-31)45(32-17-8-3-9-18-32)52(47)41-21-12-26-48-44(37)41;/h1-26,29H;/q-2;+2
InChIKeyHCYRPMWOLHHGDV-UHFFFAOYSA-N
MW872.85 g/mol
LogP11.38
Rot. Bonds5

About CID 164703846

CID 164703846 (PubChem CID 164703846) has the molecular formula C47H27N5OPt and a molecular weight of 872.85 g/mol.

Molecular Properties

Compound NameCID 164703846
PubChem CID164703846
Molecular FormulaC47H27N5OPt
Molecular Weight872.85 g/mol
Exact Mass872.19
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c(-c4ccccc4)c(-c4ccccc4)nc32)ccc2c1c1ncc(-c3ccccc3)n1c1ccccc21
InChIInChI=1S/C47H27N5O.Pt/c1-4-13-30(14-5-1)42-29-49-46-38-27-33(22-24-35(38)36-19-10-11-20-40(36)51(42)46)53-34-23-25-37-39(28-34)47-50-43(31-15-6-2-7-16-31)45(32-17-8-3-9-18-32)52(47)41-21-12-26-48-44(37)41;/h1-26,29H;/q-2;+2
InChIKeyHCYRPMWOLHHGDV-UHFFFAOYSA-N
XLogP11.38
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.85
LogP ≤ 511.38
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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Related Compounds

CID 164704152
CID 164704152
CID 163899118
CID 163899118
CID 163782597
CID 163782597
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-2,3-diphenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 164703973
CID 163789378
CID 163789378
CID 154610681
CID 154610681
CID 154610989
CID 154610989
CID 164704097
CID 164704097
CID 164704100
CID 164704100
CID 164704052
CID 164704052
CID 163791617
CID 163791617
CID 154610598
CID 154610598

Frequently Asked Questions

What is the IUPAC name of CID 164703846?
The IUPAC name of CID 164703846 (CID 164703846) is not available.
What is the SMILES notation for CID 164703846?
The canonical SMILES for CID 164703846 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c(-c4ccccc4)c(-c4ccccc4)nc32)ccc2c1c1ncc(-c3ccccc3)n1c1ccccc21.
What is the InChIKey of CID 164703846?
The InChIKey is HCYRPMWOLHHGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O.Pt/c1-4-13-30(14-5-1)42-29-49-46-38-27-33(22-24-35(38)36-19-10-11-20-40(36)51(42)46)53-34-23-25-37-39(28-34)47-50-43(31-15-6-2-7-16-31)45(32-17-8-3-9-18-32)52(47)41-21-12-26-48-44(37)41;/h1-26,29H;/q-2;+2.
What are the key properties of CID 164703846?
CID 164703846 has a molecular weight of 872.85 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164703846 is sourced from PubChem (CID 164703846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).