CID 59358998

C41H36IrN4S-2 — CID 59358998

IUPAC—
SMILESCc1cc(C)c(-c2cc[c-]c3c2c2ccsc2n2cc(C)nc32)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C23H19N2S.C18H17N2.Ir/c1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)19-8-9-26-23(19)25-12-16(4)24-22(18)25;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-6,8-12H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyUYNHVMBMQXSZOQ-UHFFFAOYSA-N
MW809.05 g/mol
LogP10.67
Rot. Bonds3

About CID 59358998

CID 59358998 (PubChem CID 59358998) has the molecular formula C41H36IrN4S-2 and a molecular weight of 809.05 g/mol.

Molecular Properties

Compound NameCID 59358998
PubChem CID59358998
Molecular FormulaC41H36IrN4S-2
Molecular Weight809.05 g/mol
Exact Mass809.23
IUPAC Name—
SMILESCc1cc(C)c(-c2cc[c-]c3c2c2ccsc2n2cc(C)nc32)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C23H19N2S.C18H17N2.Ir/c1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)19-8-9-26-23(19)25-12-16(4)24-22(18)25;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-6,8-12H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyUYNHVMBMQXSZOQ-UHFFFAOYSA-N
XLogP10.67
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59358998?
The IUPAC name of CID 59358998 (CID 59358998) is not available.
What is the SMILES notation for CID 59358998?
The canonical SMILES for CID 59358998 is Cc1cc(C)c(-c2cc[c-]c3c2c2ccsc2n2cc(C)nc32)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of CID 59358998?
The InChIKey is UYNHVMBMQXSZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2S.C18H17N2.Ir/c1-13-10-14(2)20(15(3)11-13)17-6-5-7-18-21(17)19-8-9-26-23(19)25-12-16(4)24-22(18)25;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-6,8-12H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358998?
CID 59358998 has a molecular weight of 809.05 g/mol, XLogP of 10.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358998 is sourced from PubChem (CID 59358998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).