CID 154587877

C37H39IrN3S-2 — CID 154587877

IUPAC—
SMILESCc1c[c-]c(C2=NC=CC(C(C)C)C2)cc1.[2H]c1c(C2CCCC2)cnc(-c2[c-]cccc3ncc(C)cc3sc2)c1[2H].[Ir]
InChIInChI=1S/C22H21N2S.C15H18N.Ir/c1-16-12-22-21(23-13-16)9-5-4-8-19(15-25-22)20-11-10-18(14-24-20)17-6-2-3-7-17;1-11(2)14-8-9-16-15(10-14)13-6-4-12(3)5-7-13;/h4-5,9-15,17H,2-3,6-7H2,1H3;4-6,8-9,11,14H,10H2,1-3H3;/q2*-1;/b9-5-,19-15+;;/i10D,11D;;
InChIKeyAZNGDEUDZONPDN-HZRNKTHRSA-N
MW752.04 g/mol
LogP10.02
Rot. Bonds4

About CID 154587877

CID 154587877 (PubChem CID 154587877) has the molecular formula C37H39IrN3S-2 and a molecular weight of 752.04 g/mol.

Molecular Properties

Compound NameCID 154587877
PubChem CID154587877
Molecular FormulaC37H39IrN3S-2
Molecular Weight752.04 g/mol
Exact Mass752.26
IUPAC Name—
SMILESCc1c[c-]c(C2=NC=CC(C(C)C)C2)cc1.[2H]c1c(C2CCCC2)cnc(-c2[c-]cccc3ncc(C)cc3sc2)c1[2H].[Ir]
InChIInChI=1S/C22H21N2S.C15H18N.Ir/c1-16-12-22-21(23-13-16)9-5-4-8-19(15-25-22)20-11-10-18(14-24-20)17-6-2-3-7-17;1-11(2)14-8-9-16-15(10-14)13-6-4-12(3)5-7-13;/h4-5,9-15,17H,2-3,6-7H2,1H3;4-6,8-9,11,14H,10H2,1-3H3;/q2*-1;/b9-5-,19-15+;;/i10D,11D;;
InChIKeyAZNGDEUDZONPDN-HZRNKTHRSA-N
XLogP10.02
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.04
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 154587877?
The IUPAC name of CID 154587877 (CID 154587877) is not available.
What is the SMILES notation for CID 154587877?
The canonical SMILES for CID 154587877 is Cc1c[c-]c(C2=NC=CC(C(C)C)C2)cc1.[2H]c1c(C2CCCC2)cnc(-c2[c-]cccc3ncc(C)cc3sc2)c1[2H].[Ir].
What is the InChIKey of CID 154587877?
The InChIKey is AZNGDEUDZONPDN-HZRNKTHRSA-N. The full InChI is InChI=1S/C22H21N2S.C15H18N.Ir/c1-16-12-22-21(23-13-16)9-5-4-8-19(15-25-22)20-11-10-18(14-24-20)17-6-2-3-7-17;1-11(2)14-8-9-16-15(10-14)13-6-4-12(3)5-7-13;/h4-5,9-15,17H,2-3,6-7H2,1H3;4-6,8-9,11,14H,10H2,1-3H3;/q2*-1;/b9-5-,19-15+;;/i10D,11D;;.
What are the key properties of CID 154587877?
CID 154587877 has a molecular weight of 752.04 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154587877 is sourced from PubChem (CID 154587877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).