CID 154600600

C43H30IrN2OS-2 — CID 154600600

IUPAC—
SMILESCOc1ccc2ccc(-c3[c-]cc4sc5ccc6ccc7ccccc7c6c5c4c3)nc2c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir]
InChIInChI=1S/C30H18NOS.C13H12N.Ir/c1-32-22-12-8-19-9-13-25(31-26(19)17-22)21-11-14-27-24(16-21)30-28(33-27)15-10-20-7-6-18-4-2-3-5-23(18)29(20)30;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h2-10,12-17H,1H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyPFCTTYITFNVAGB-UHFFFAOYSA-N
MW815.01 g/mol
LogP11.55
Rot. Bonds3

About CID 154600600

CID 154600600 (PubChem CID 154600600) has the molecular formula C43H30IrN2OS-2 and a molecular weight of 815.01 g/mol.

Molecular Properties

Compound NameCID 154600600
PubChem CID154600600
Molecular FormulaC43H30IrN2OS-2
Molecular Weight815.01 g/mol
Exact Mass815.17
IUPAC Name—
SMILESCOc1ccc2ccc(-c3[c-]cc4sc5ccc6ccc7ccccc7c6c5c4c3)nc2c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir]
InChIInChI=1S/C30H18NOS.C13H12N.Ir/c1-32-22-12-8-19-9-13-25(31-26(19)17-22)21-11-14-27-24(16-21)30-28(33-27)15-10-20-7-6-18-4-2-3-5-23(18)29(20)30;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h2-10,12-17H,1H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyPFCTTYITFNVAGB-UHFFFAOYSA-N
XLogP11.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.01
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 154600600 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 154600600?
The IUPAC name of CID 154600600 (CID 154600600) is not available.
What is the SMILES notation for CID 154600600?
The canonical SMILES for CID 154600600 is COc1ccc2ccc(-c3[c-]cc4sc5ccc6ccc7ccccc7c6c5c4c3)nc2c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].
What is the InChIKey of CID 154600600?
The InChIKey is PFCTTYITFNVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18NOS.C13H12N.Ir/c1-32-22-12-8-19-9-13-25(31-26(19)17-22)21-11-14-27-24(16-21)30-28(33-27)15-10-20-7-6-18-4-2-3-5-23(18)29(20)30;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h2-10,12-17H,1H3;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of CID 154600600?
CID 154600600 has a molecular weight of 815.01 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600600 is sourced from PubChem (CID 154600600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).