CID 159192868

C200H134Ir4N10OS-8 — CID 159192868

IUPAC—
SMILESCC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/4C32H22N.C23H15N2.C17H10NO.C17H10NS.C15H11N2.4Ir/c2*1-32(2)28-17-14-20(29-13-7-8-18-33-29)19-27(28)26-16-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31(26)32;2*1-32(2)27-16-14-20(29-13-7-8-18-33-29)19-26(27)31-28(32)17-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31;1-2-9-17(10-3-1)25-22-15-5-4-11-18(22)19-12-8-13-20(23(19)25)21-14-6-7-16-24-21;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;;;;/h4*3-13,15-19H,1-2H3;1-12,14-16H;2*1-7,9-11H;1-7,9-12H;;;;/q8*-1;;;;
InChIKeyVBVGLALTXGFUTA-UHFFFAOYSA-N
MW3494.28 g/mol
LogP51.60
Rot. Bonds10

About CID 159192868

CID 159192868 (PubChem CID 159192868) has the molecular formula C200H134Ir4N10OS-8 and a molecular weight of 3494.28 g/mol.

Molecular Properties

Compound NameCID 159192868
PubChem CID159192868
Molecular FormulaC200H134Ir4N10OS-8
Molecular Weight3494.28 g/mol
Exact Mass3494.90
IUPAC Name—
SMILESCC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/4C32H22N.C23H15N2.C17H10NO.C17H10NS.C15H11N2.4Ir/c2*1-32(2)28-17-14-20(29-13-7-8-18-33-29)19-27(28)26-16-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31(26)32;2*1-32(2)27-16-14-20(29-13-7-8-18-33-29)19-26(27)31-28(32)17-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31;1-2-9-17(10-3-1)25-22-15-5-4-11-18(22)19-12-8-13-20(23(19)25)21-14-6-7-16-24-21;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;;;;/h4*3-13,15-19H,1-2H3;1-12,14-16H;2*1-7,9-11H;1-7,9-12H;;;;/q8*-1;;;;
InChIKeyVBVGLALTXGFUTA-UHFFFAOYSA-N
XLogP51.60
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003494.28
LogP ≤ 551.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 159192868 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 159192868?
The IUPAC name of CID 159192868 (CID 159192868) is not available.
What is the SMILES notation for CID 159192868?
The canonical SMILES for CID 159192868 is CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.CC1(C)c2c[c-]c(-c3ccccn3)cc2-c2ccc3c4ccccc4c4ccccc4c3c21.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(sc3ccccc32)c1-c1ccccn1.[c-]1ccc2c3ccccc3n(-c3ccccc3)c2c1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1.
What is the InChIKey of CID 159192868?
The InChIKey is VBVGLALTXGFUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C32H22N.C23H15N2.C17H10NO.C17H10NS.C15H11N2.4Ir/c2*1-32(2)28-17-14-20(29-13-7-8-18-33-29)19-27(28)26-16-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31(26)32;2*1-32(2)27-16-14-20(29-13-7-8-18-33-29)19-26(27)31-28(32)17-15-25-23-11-4-3-9-21(23)22-10-5-6-12-24(22)30(25)31;1-2-9-17(10-3-1)25-22-15-5-4-11-18(22)19-12-8-13-20(23(19)25)21-14-6-7-16-24-21;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;;;;/h4*3-13,15-19H,1-2H3;1-12,14-16H;2*1-7,9-11H;1-7,9-12H;;;;/q8*-1;;;;.
What are the key properties of CID 159192868?
CID 159192868 has a molecular weight of 3494.28 g/mol, XLogP of 51.60, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159192868 is sourced from PubChem (CID 159192868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).