CID 59358566

C53H35IrN5OS2-2 — CID 59358566

IUPAC—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12
InChIInChI=1S/C35H18N3OS2.C18H17N2.Ir/c1-3-7-27-22(5-1)23-6-2-4-8-28(23)37(27)21-10-12-32-25(18-21)24-17-20(9-11-31(24)39-32)33-19-26-34-30(14-16-40-34)38-29(13-15-36-38)35(26)41-33;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-13,15-19H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyCVBQWZBPHITLCH-UHFFFAOYSA-N
MW1014.25 g/mol
LogP14.49
Rot. Bonds4

About CID 59358566

CID 59358566 (PubChem CID 59358566) has the molecular formula C53H35IrN5OS2-2 and a molecular weight of 1014.25 g/mol.

Molecular Properties

Compound NameCID 59358566
PubChem CID59358566
Molecular FormulaC53H35IrN5OS2-2
Molecular Weight1014.25 g/mol
Exact Mass1014.19
IUPAC Name—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12
InChIInChI=1S/C35H18N3OS2.C18H17N2.Ir/c1-3-7-27-22(5-1)23-6-2-4-8-28(23)37(27)21-10-12-32-25(18-21)24-17-20(9-11-31(24)39-32)33-19-26-34-30(14-16-40-34)38-29(13-15-36-38)35(26)41-33;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-13,15-19H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyCVBQWZBPHITLCH-UHFFFAOYSA-N
XLogP14.49
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.25
LogP ≤ 514.49
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 59358566?
The IUPAC name of CID 59358566 (CID 59358566) is not available.
What is the SMILES notation for CID 59358566?
The canonical SMILES for CID 59358566 is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)sc3c3ccnn3c12.
What is the InChIKey of CID 59358566?
The InChIKey is CVBQWZBPHITLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N3OS2.C18H17N2.Ir/c1-3-7-27-22(5-1)23-6-2-4-8-28(23)37(27)21-10-12-32-25(18-21)24-17-20(9-11-31(24)39-32)33-19-26-34-30(14-16-40-34)38-29(13-15-36-38)35(26)41-33;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-13,15-19H;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358566?
CID 59358566 has a molecular weight of 1014.25 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358566 is sourced from PubChem (CID 59358566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).