CID 155650077

C36H27N3O2PtS — CID 155650077

IUPAC—
SMILESCc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)sc4oc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)cc1C.[Pt+2]
InChIInChI=1S/C36H27N3O2S.Pt/c1-20-14-32(37-18-21(20)2)39-28-9-7-6-8-25(28)26-12-10-24(17-29(26)39)40-23-11-13-31-27(16-23)33-34-30(41-35(33)42-31)15-22(19-38-34)36(3,4)5;/h6-15,18-19H,1-5H3;/q-2;+2
InChIKeySCWROZKBLIWFBY-UHFFFAOYSA-N
MW760.78 g/mol
LogP9.99
Rot. Bonds3

About CID 155650077

CID 155650077 (PubChem CID 155650077) has the molecular formula C36H27N3O2PtS and a molecular weight of 760.78 g/mol.

Molecular Properties

Compound NameCID 155650077
PubChem CID155650077
Molecular FormulaC36H27N3O2PtS
Molecular Weight760.78 g/mol
Exact Mass760.15
IUPAC Name—
SMILESCc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)sc4oc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)cc1C.[Pt+2]
InChIInChI=1S/C36H27N3O2S.Pt/c1-20-14-32(37-18-21(20)2)39-28-9-7-6-8-25(28)26-12-10-24(17-29(26)39)40-23-11-13-31-27(16-23)33-34-30(41-35(33)42-31)15-22(19-38-34)36(3,4)5;/h6-15,18-19H,1-5H3;/q-2;+2
InChIKeySCWROZKBLIWFBY-UHFFFAOYSA-N
XLogP9.99
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.78
LogP ≤ 59.99
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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Related Compounds

CID 155650066
CID 155650066
CID 155649934
CID 155649934
CID 155650074
CID 155650074
10-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum(2+)
CID 176782344
5-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2,3-dimethylbenzimidazolo[1,2-a]benzimidazole;platinum(2+)
CID 169289231
5-(2,6-dimethylphenyl)-9-[[9-(4,5-dimethyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;platinum(2+)
CID 155616069
5-tert-butyl-14-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-10-oxa-8-thia-3-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
CID 155650067
2-[3-tert-butyl-5-(4-phenylpyrazol-1-yl)benzene-6-id-1-yl]oxy-9-(4-phenyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(4+)
CID 86343608
CID 168811460
CID 168811460
2-[3-[4-(2,6-ditert-butyl-3,5-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153414155
5-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-isocyanobenzene-2-id-1-yl]-2-methylthieno[2,3-c]pyridine;platinum(2+)
CID 155636207
9-[5-(3-dibenzothiophen-2-ylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 164726997

Frequently Asked Questions

What is the IUPAC name of CID 155650077?
The IUPAC name of CID 155650077 (CID 155650077) is not available.
What is the SMILES notation for CID 155650077?
The canonical SMILES for CID 155650077 is Cc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)sc4oc6cc(C(C)(C)C)cnc6c45)ccc3c3ccccc32)cc1C.[Pt+2].
What is the InChIKey of CID 155650077?
The InChIKey is SCWROZKBLIWFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O2S.Pt/c1-20-14-32(37-18-21(20)2)39-28-9-7-6-8-25(28)26-12-10-24(17-29(26)39)40-23-11-13-31-27(16-23)33-34-30(41-35(33)42-31)15-22(19-38-34)36(3,4)5;/h6-15,18-19H,1-5H3;/q-2;+2.
What are the key properties of CID 155650077?
CID 155650077 has a molecular weight of 760.78 g/mol, XLogP of 9.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155650077 is sourced from PubChem (CID 155650077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).