CID 155650053

C40H30N4O3Pt — CID 155650053

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1cnc2c3c(oc4ccc(Oc5[c-]c6c(cc5)c5ccccc5n6-c5ccccn5)[c-]c43)oc21.[Pt+2]
InChIInChI=1S/C40H30N4O3.Pt/c1-23(2)27-11-9-12-28(24(3)4)38(27)43-22-42-37-36-31-20-25(16-18-34(31)46-40(36)47-39(37)43)45-26-15-17-30-29-10-5-6-13-32(29)44(33(30)21-26)35-14-7-8-19-41-35;/h5-19,22-24H,1-4H3;/q-2;+2
InChIKeyYNKPBRPAHBQUHY-UHFFFAOYSA-N
MW809.78 g/mol
LogP10.65
Rot. Bonds6

About CID 155650053

CID 155650053 (PubChem CID 155650053) has the molecular formula C40H30N4O3Pt and a molecular weight of 809.78 g/mol.

Molecular Properties

Compound NameCID 155650053
PubChem CID155650053
Molecular FormulaC40H30N4O3Pt
Molecular Weight809.78 g/mol
Exact Mass809.20
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1cnc2c3c(oc4ccc(Oc5[c-]c6c(cc5)c5ccccc5n6-c5ccccn5)[c-]c43)oc21.[Pt+2]
InChIInChI=1S/C40H30N4O3.Pt/c1-23(2)27-11-9-12-28(24(3)4)38(27)43-22-42-37-36-31-20-25(16-18-34(31)46-40(36)47-39(37)43)45-26-15-17-30-29-10-5-6-13-32(29)44(33(30)21-26)35-14-7-8-19-41-35;/h5-19,22-24H,1-4H3;/q-2;+2
InChIKeyYNKPBRPAHBQUHY-UHFFFAOYSA-N
XLogP10.65
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.78
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 155650053?
The IUPAC name of CID 155650053 (CID 155650053) is not available.
What is the SMILES notation for CID 155650053?
The canonical SMILES for CID 155650053 is CC(C)c1cccc(C(C)C)c1-n1cnc2c3c(oc4ccc(Oc5[c-]c6c(cc5)c5ccccc5n6-c5ccccn5)[c-]c43)oc21.[Pt+2].
What is the InChIKey of CID 155650053?
The InChIKey is YNKPBRPAHBQUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O3.Pt/c1-23(2)27-11-9-12-28(24(3)4)38(27)43-22-42-37-36-31-20-25(16-18-34(31)46-40(36)47-39(37)43)45-26-15-17-30-29-10-5-6-13-32(29)44(33(30)21-26)35-14-7-8-19-41-35;/h5-19,22-24H,1-4H3;/q-2;+2.
What are the key properties of CID 155650053?
CID 155650053 has a molecular weight of 809.78 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155650053 is sourced from PubChem (CID 155650053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).