CID 162777282

C36H30N2O2PtS — CID 162777282

IUPAC—
SMILESCC(C)(C)c1cc(Oc2nc(-c3[c-]cccc3)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2]
InChIInChI=1S/C36H30N2O2S.Pt/c1-35(2,3)23-19-26(22-17-28-33-30(18-22)41-29-14-10-13-27(39-28)32(29)33)37-31(20-23)40-34-24(36(4,5)6)15-16-25(38-34)21-11-8-7-9-12-21;/h7-11,13-16,18-20H,1-6H3;/q-2;+2
InChIKeyNMCBYCSDZLEHCV-UHFFFAOYSA-N
MW749.79 g/mol
LogP10.35
Rot. Bonds4

About CID 162777282

CID 162777282 (PubChem CID 162777282) has the molecular formula C36H30N2O2PtS and a molecular weight of 749.79 g/mol.

Molecular Properties

Compound NameCID 162777282
PubChem CID162777282
Molecular FormulaC36H30N2O2PtS
Molecular Weight749.79 g/mol
Exact Mass749.17
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2nc(-c3[c-]cccc3)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2]
InChIInChI=1S/C36H30N2O2S.Pt/c1-35(2,3)23-19-26(22-17-28-33-30(18-22)41-29-14-10-13-27(39-28)32(29)33)37-31(20-23)40-34-24(36(4,5)6)15-16-25(38-34)21-11-8-7-9-12-21;/h7-11,13-16,18-20H,1-6H3;/q-2;+2
InChIKeyNMCBYCSDZLEHCV-UHFFFAOYSA-N
XLogP10.35
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[4-tert-butyl-6-(2-tert-butyl-5-phenylbenzene-6-id-1-yl)oxy-2-pyridinyl]-6,14-dioxa-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene;platinum(2+)
CID 162777178
3-[4-tert-butyl-6-(2-tert-butyl-5-phenylphenoxy)-2-pyridinyl]-14-oxa-6-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
CID 162777430
3-tert-butyl-2-[3-tert-butyl-5-(6-oxa-14-thiatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaen-3-yl)phenoxy]-6-pyridin-2-ylpyridine
CID 162777351
3-[4-tert-butyl-6-(2-tert-butyl-5-phenylphenoxy)-2-pyridinyl]-6-oxa-14-thia-2-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7(12),8,10-hexaene
CID 162777428
CID 162777242
CID 162777242
2-(3-tert-butylbenzene-6-id-1-yl)-4-[[6-(4-tert-butylbenzene-6-id-1-yl)-2-pyridinyl]oxy]-6,14-dioxa-3-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene;platinum(2+)
CID 162777369
8-methyl-2-phenyl-5-[6-[(4-phenyl-6-phenyl-2-pyridinyl)oxy]-5-(trifluoromethyl)-2-pyridinyl]-6H-thieno[2,3-h]quinazolin-6-ide;platinum(2+)
CID 165168055
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577225
CID 164727521
CID 164727521
CID 168721177
CID 168721177
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577734
iridium;trimethyl-(3-phenyl-[1]benzofuro[3,2-c]pyridin-1-yl)silane
CID 155619291

Frequently Asked Questions

What is the IUPAC name of CID 162777282?
The IUPAC name of CID 162777282 (CID 162777282) is not available.
What is the SMILES notation for CID 162777282?
The canonical SMILES for CID 162777282 is CC(C)(C)c1cc(Oc2nc(-c3[c-]cccc3)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2].
What is the InChIKey of CID 162777282?
The InChIKey is NMCBYCSDZLEHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O2S.Pt/c1-35(2,3)23-19-26(22-17-28-33-30(18-22)41-29-14-10-13-27(39-28)32(29)33)37-31(20-23)40-34-24(36(4,5)6)15-16-25(38-34)21-11-8-7-9-12-21;/h7-11,13-16,18-20H,1-6H3;/q-2;+2.
What are the key properties of CID 162777282?
CID 162777282 has a molecular weight of 749.79 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777282 is sourced from PubChem (CID 162777282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).