CID 162777415

C43H33N5O2PtS — CID 162777415

IUPAC—
SMILESCC(C)(C)c1cc(Oc2nc(-n3c4[c-]cccc4n4c5ccccc5nc34)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2]
InChIInChI=1S/C43H33N5O2S.Pt/c1-42(2,3)25-22-28(24-20-33-39-35(21-24)51-34-17-11-16-32(49-33)38(34)39)44-37(23-25)50-40-26(43(4,5)6)18-19-36(46-40)48-31-15-10-9-14-30(31)47-29-13-8-7-12-27(29)45-41(47)48;/h7-14,16-19,21-23H,1-6H3;/q-2;+2
InChIKeyPRGJTPSVFRNDIS-UHFFFAOYSA-N
MW878.91 g/mol
LogP11.43
Rot. Bonds4

About CID 162777415

CID 162777415 (PubChem CID 162777415) has the molecular formula C43H33N5O2PtS and a molecular weight of 878.91 g/mol.

Molecular Properties

Compound NameCID 162777415
PubChem CID162777415
Molecular FormulaC43H33N5O2PtS
Molecular Weight878.91 g/mol
Exact Mass878.20
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2nc(-n3c4[c-]cccc4n4c5ccccc5nc34)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2]
InChIInChI=1S/C43H33N5O2S.Pt/c1-42(2,3)25-22-28(24-20-33-39-35(21-24)51-34-17-11-16-32(49-33)38(34)39)44-37(23-25)50-40-26(43(4,5)6)18-19-36(46-40)48-31-15-10-9-14-30(31)47-29-13-8-7-12-27(29)45-41(47)48;/h7-14,16-19,21-23H,1-6H3;/q-2;+2
InChIKeyPRGJTPSVFRNDIS-UHFFFAOYSA-N
XLogP11.43
TPSA70.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.91
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 162777415?
The IUPAC name of CID 162777415 (CID 162777415) is not available.
What is the SMILES notation for CID 162777415?
The canonical SMILES for CID 162777415 is CC(C)(C)c1cc(Oc2nc(-n3c4[c-]cccc4n4c5ccccc5nc34)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2].
What is the InChIKey of CID 162777415?
The InChIKey is PRGJTPSVFRNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5O2S.Pt/c1-42(2,3)25-22-28(24-20-33-39-35(21-24)51-34-17-11-16-32(49-33)38(34)39)44-37(23-25)50-40-26(43(4,5)6)18-19-36(46-40)48-31-15-10-9-14-30(31)47-29-13-8-7-12-27(29)45-41(47)48;/h7-14,16-19,21-23H,1-6H3;/q-2;+2.
What are the key properties of CID 162777415?
CID 162777415 has a molecular weight of 878.91 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777415 is sourced from PubChem (CID 162777415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).