CID 59359282

C68H47N5O2PtS — CID 59359282

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Pt+2].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.C31H27N2O.Pt/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h1-15,17-21H;5-13,15-20H,1-4H3;/q2*-1;+2
InChIKeySRNBFPAERONSRA-UHFFFAOYSA-N
MW1193.30 g/mol
LogP17.77
Rot. Bonds7

About CID 59359282

CID 59359282 (PubChem CID 59359282) has the molecular formula C68H47N5O2PtS and a molecular weight of 1193.30 g/mol.

Molecular Properties

Compound NameCID 59359282
PubChem CID59359282
Molecular FormulaC68H47N5O2PtS
Molecular Weight1193.30 g/mol
Exact Mass1192.31
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Pt+2].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.C31H27N2O.Pt/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h1-15,17-21H;5-13,15-20H,1-4H3;/q2*-1;+2
InChIKeySRNBFPAERONSRA-UHFFFAOYSA-N
XLogP17.77
TPSA62.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.30
LogP ≤ 517.77
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 59359282?
The IUPAC name of CID 59359282 (CID 59359282) is not available.
What is the SMILES notation for CID 59359282?
The canonical SMILES for CID 59359282 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Pt+2].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59359282?
The InChIKey is SRNBFPAERONSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N3OS.C31H27N2O.Pt/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;/h1-15,17-21H;5-13,15-20H,1-4H3;/q2*-1;+2.
What are the key properties of CID 59359282?
CID 59359282 has a molecular weight of 1193.30 g/mol, XLogP of 17.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359282 is sourced from PubChem (CID 59359282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).