CID 170935686

C40H43N3O2Pt — CID 170935686

IUPAC—
SMILESCc1cnc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1[c-]c(Oc2[c-]c(C4=N[C@H](C)CO4)cc(C(C)(C)C)c2)c(C)cc1C3(C)C.[Pt+2]
InChIInChI=1S/C40H43N3O2.Pt/c1-22-12-30-29-17-27(39(7,8)9)18-32-35(29)43(36(30)41-20-22)33-19-34(23(2)13-31(33)40(32,10)11)45-28-15-25(37-42-24(3)21-44-37)14-26(16-28)38(4,5)6;/h12-14,16-18,20,24H,21H2,1-11H3;/q-2;+2/t24-;/m1./s1
InChIKeyGNMXZECNTYPWMJ-GJFSDDNBSA-N
MW792.88 g/mol
LogP9.59
Rot. Bonds3

About CID 170935686

CID 170935686 (PubChem CID 170935686) has the molecular formula C40H43N3O2Pt and a molecular weight of 792.88 g/mol.

Molecular Properties

Compound NameCID 170935686
PubChem CID170935686
Molecular FormulaC40H43N3O2Pt
Molecular Weight792.88 g/mol
Exact Mass792.30
IUPAC Name—
SMILESCc1cnc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1[c-]c(Oc2[c-]c(C4=N[C@H](C)CO4)cc(C(C)(C)C)c2)c(C)cc1C3(C)C.[Pt+2]
InChIInChI=1S/C40H43N3O2.Pt/c1-22-12-30-29-17-27(39(7,8)9)18-32-35(29)43(36(30)41-20-22)33-19-34(23(2)13-31(33)40(32,10)11)45-28-15-25(37-42-24(3)21-44-37)14-26(16-28)38(4,5)6;/h12-14,16-18,20,24H,21H2,1-11H3;/q-2;+2/t24-;/m1./s1
InChIKeyGNMXZECNTYPWMJ-GJFSDDNBSA-N
XLogP9.59
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 59.59
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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Frequently Asked Questions

What is the IUPAC name of CID 170935686?
The IUPAC name of CID 170935686 (CID 170935686) is not available.
What is the SMILES notation for CID 170935686?
The canonical SMILES for CID 170935686 is Cc1cnc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1[c-]c(Oc2[c-]c(C4=N[C@H](C)CO4)cc(C(C)(C)C)c2)c(C)cc1C3(C)C.[Pt+2].
What is the InChIKey of CID 170935686?
The InChIKey is GNMXZECNTYPWMJ-GJFSDDNBSA-N. The full InChI is InChI=1S/C40H43N3O2.Pt/c1-22-12-30-29-17-27(39(7,8)9)18-32-35(29)43(36(30)41-20-22)33-19-34(23(2)13-31(33)40(32,10)11)45-28-15-25(37-42-24(3)21-44-37)14-26(16-28)38(4,5)6;/h12-14,16-18,20,24H,21H2,1-11H3;/q-2;+2/t24-;/m1./s1.
What are the key properties of CID 170935686?
CID 170935686 has a molecular weight of 792.88 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935686 is sourced from PubChem (CID 170935686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).