CID 59358167

C67H54N6OPt — CID 59358167

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3cc(C)c4c5ncc[c-]c5c5nccn5c4c3)c(C)c2)cc1.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Pt+2]
InChIInChI=1S/C43H34N3O.C24H20N3.Pt/c1-26-20-36(31-10-7-6-8-11-31)42(47-5)37(21-26)32-15-13-30(14-16-32)33-22-27(2)39(28(3)23-33)34-24-29(4)40-38(25-34)46-19-18-45-43(46)35-12-9-17-44-41(35)40;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;/h6-11,13-25H,1-5H3;5,7-13H,1-4H3;/q2*-1;+2
InChIKeyKDLDPXIEQYTTDL-UHFFFAOYSA-N
MW1154.29 g/mol
LogP16.48
Rot. Bonds6

About CID 59358167

CID 59358167 (PubChem CID 59358167) has the molecular formula C67H54N6OPt and a molecular weight of 1154.29 g/mol.

Molecular Properties

Compound NameCID 59358167
PubChem CID59358167
Molecular FormulaC67H54N6OPt
Molecular Weight1154.29 g/mol
Exact Mass1153.40
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3cc(C)c4c5ncc[c-]c5c5nccn5c4c3)c(C)c2)cc1.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Pt+2]
InChIInChI=1S/C43H34N3O.C24H20N3.Pt/c1-26-20-36(31-10-7-6-8-11-31)42(47-5)37(21-26)32-15-13-30(14-16-32)33-22-27(2)39(28(3)23-33)34-24-29(4)40-38(25-34)46-19-18-45-43(46)35-12-9-17-44-41(35)40;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;/h6-11,13-25H,1-5H3;5,7-13H,1-4H3;/q2*-1;+2
InChIKeyKDLDPXIEQYTTDL-UHFFFAOYSA-N
XLogP16.48
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.29
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59358167?
The IUPAC name of CID 59358167 (CID 59358167) is not available.
What is the SMILES notation for CID 59358167?
The canonical SMILES for CID 59358167 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cc(C)c(-c3cc(C)c4c5ncc[c-]c5c5nccn5c4c3)c(C)c2)cc1.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Pt+2].
What is the InChIKey of CID 59358167?
The InChIKey is KDLDPXIEQYTTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N3O.C24H20N3.Pt/c1-26-20-36(31-10-7-6-8-11-31)42(47-5)37(21-26)32-15-13-30(14-16-32)33-22-27(2)39(28(3)23-33)34-24-29(4)40-38(25-34)46-19-18-45-43(46)35-12-9-17-44-41(35)40;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;/h6-11,13-25H,1-5H3;5,7-13H,1-4H3;/q2*-1;+2.
What are the key properties of CID 59358167?
CID 59358167 has a molecular weight of 1154.29 g/mol, XLogP of 16.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358167 is sourced from PubChem (CID 59358167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).