CID 59358477

C53H37IrN5S2-2 — CID 59358477

IUPAC—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)sc3c3ccnn3c12
InChIInChI=1S/C35H20N3S2.C18H17N2.Ir/c1-2-9-25(10-3-1)37-29-12-5-4-11-26(29)27-20-23(13-14-30(27)37)22-7-6-8-24(19-22)33-21-28-34-32(16-18-39-34)38-31(15-17-36-38)35(28)40-33;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-15,17-21H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyJYXVEDLOSMDVLS-UHFFFAOYSA-N
MW1000.26 g/mol
LogP14.26
Rot. Bonds5

About CID 59358477

CID 59358477 (PubChem CID 59358477) has the molecular formula C53H37IrN5S2-2 and a molecular weight of 1000.26 g/mol.

Molecular Properties

Compound NameCID 59358477
PubChem CID59358477
Molecular FormulaC53H37IrN5S2-2
Molecular Weight1000.26 g/mol
Exact Mass1000.21
IUPAC Name—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)sc3c3ccnn3c12
InChIInChI=1S/C35H20N3S2.C18H17N2.Ir/c1-2-9-25(10-3-1)37-29-12-5-4-11-26(29)27-20-23(13-14-30(27)37)22-7-6-8-24(19-22)33-21-28-34-32(16-18-39-34)38-31(15-17-36-38)35(28)40-33;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-15,17-21H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyJYXVEDLOSMDVLS-UHFFFAOYSA-N
XLogP14.26
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.26
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 59358477?
The IUPAC name of CID 59358477 (CID 59358477) is not available.
What is the SMILES notation for CID 59358477?
The canonical SMILES for CID 59358477 is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)sc3c3ccnn3c12.
What is the InChIKey of CID 59358477?
The InChIKey is JYXVEDLOSMDVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N3S2.C18H17N2.Ir/c1-2-9-25(10-3-1)37-29-12-5-4-11-26(29)27-20-23(13-14-30(27)37)22-7-6-8-24(19-22)33-21-28-34-32(16-18-39-34)38-31(15-17-36-38)35(28)40-33;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-15,17-21H;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358477?
CID 59358477 has a molecular weight of 1000.26 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358477 is sourced from PubChem (CID 59358477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).