CID 58004335

C41H34N2O2PtS — CID 58004335

IUPAC—
SMILESCC1(C)c2[c-]c(cc(Cc3ccccc3)c2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1cc(S(=O)(=O)c1ccccc1)c2.[Pt+2]
InChIInChI=1S/C41H34N2O2S.Pt/c1-40(2)32-23-29(21-28-13-7-5-8-14-28)22-30(24-32)36-17-11-19-38(42-36)41(3,4)39-20-12-18-37(43-39)31-25-33(40)27-35(26-31)46(44,45)34-15-9-6-10-16-34;/h5-20,22-23,26-27H,21H2,1-4H3;/q-2;+2
InChIKeyAZTCNCNJCZSHOO-UHFFFAOYSA-N
MW813.88 g/mol
LogP8.80
Rot. Bonds4

About CID 58004335

CID 58004335 (PubChem CID 58004335) has the molecular formula C41H34N2O2PtS and a molecular weight of 813.88 g/mol.

Molecular Properties

Compound NameCID 58004335
PubChem CID58004335
Molecular FormulaC41H34N2O2PtS
Molecular Weight813.88 g/mol
Exact Mass813.20
IUPAC Name—
SMILESCC1(C)c2[c-]c(cc(Cc3ccccc3)c2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1cc(S(=O)(=O)c1ccccc1)c2.[Pt+2]
InChIInChI=1S/C41H34N2O2S.Pt/c1-40(2)32-23-29(21-28-13-7-5-8-14-28)22-30(24-32)36-17-11-19-38(42-36)41(3,4)39-20-12-18-37(43-39)31-25-33(40)27-35(26-31)46(44,45)34-15-9-6-10-16-34;/h5-20,22-23,26-27H,21H2,1-4H3;/q-2;+2
InChIKeyAZTCNCNJCZSHOO-UHFFFAOYSA-N
XLogP8.80
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.88
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58004335?
The IUPAC name of CID 58004335 (CID 58004335) is not available.
What is the SMILES notation for CID 58004335?
The canonical SMILES for CID 58004335 is CC1(C)c2[c-]c(cc(Cc3ccccc3)c2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1cc(S(=O)(=O)c1ccccc1)c2.[Pt+2].
What is the InChIKey of CID 58004335?
The InChIKey is AZTCNCNJCZSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O2S.Pt/c1-40(2)32-23-29(21-28-13-7-5-8-14-28)22-30(24-32)36-17-11-19-38(42-36)41(3,4)39-20-12-18-37(43-39)31-25-33(40)27-35(26-31)46(44,45)34-15-9-6-10-16-34;/h5-20,22-23,26-27H,21H2,1-4H3;/q-2;+2.
What are the key properties of CID 58004335?
CID 58004335 has a molecular weight of 813.88 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58004335 is sourced from PubChem (CID 58004335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).