CID 163677956

C145H120Ir4N14S4Si4-8 — CID 163677956

About CID 163677956

CID 163677956 (PubChem CID 163677956) has the molecular formula C145H120Ir4N14S4Si4-8 and a molecular weight of 3068.13 g/mol.

Molecular Properties

• Compound Name: CID 163677956
• PubChem CID: 163677956
• Molecular Formula: C145H120Ir4N14S4Si4-8
• Molecular Weight: 3068.13 g/mol
• Exact Mass: 3068.63
• IUPAC Name: —
• SMILES: C[Si](C)(C)c1cnc(-c2[c-]nc3sc4ccccc4c3c2)cc1-c1ccccc1.C[Si](C)(C)c1cnc(-c2[c-]nc3sc4ncccc4c3c2)cc1-c1ccccc1.Cc1cc2c(sc3n[c-]c(-c4cc(-c5ccccc5)c([Si](C)(C)C)cn4)cc32)c(C)n1.Cc1ccc2c(n1)sc1c[c-]c(-c3cc(-c4ccccc4)c([Si](C)(C)C)cn3)cc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C26H24N3SSi.C26H23N2SSi.C25H21N2SSi.C24H20N3SSi.4C11H8N.4Ir/c1-16-11-21-22-12-19(14-28-26(22)30-25(21)17(2)29-16)23-13-20(18-9-7-6-8-10-18)24(15-27-23)31(3,4)5;1-17-10-12-20-22-14-19(11-13-24(22)29-26(20)28-17)23-15-21(18-8-6-5-7-9-18)25(16-27-23)30(2,3)4;1-29(2,3)24-16-26-22(14-20(24)17-9-5-4-6-10-17)18-13-21-19-11-7-8-12-23(19)28-25(21)27-15-18;1-29(2,3)22-15-26-21(13-19(22)16-8-5-4-6-9-16)17-12-20-18-10-7-11-25-23(18)28-24(20)27-14-17;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h6-13,15H,1-5H3;5-10,12-16H,1-4H3;4-14,16H,1-3H3;4-13,15H,1-3H3;4*1-6,8-9H;;;;/q8*-1
• InChIKey: RTOWRZQZDKCCNA-UHFFFAOYSA-N
• XLogP: 36.00
• TPSA: 180.46 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3068.13
LogP ≤ 5	36.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 163677956?

The IUPAC name of CID 163677956 (CID 163677956) is not available.

What is the SMILES notation for CID 163677956?

The canonical SMILES for CID 163677956 is C[Si](C)(C)c1cnc(-c2[c-]nc3sc4ccccc4c3c2)cc1-c1ccccc1.C[Si](C)(C)c1cnc(-c2[c-]nc3sc4ncccc4c3c2)cc1-c1ccccc1.Cc1cc2c(sc3n[c-]c(-c4cc(-c5ccccc5)c([Si](C)(C)C)cn4)cc32)c(C)n1.Cc1ccc2c(n1)sc1c[c-]c(-c3cc(-c4ccccc4)c([Si](C)(C)C)cn3)cc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of CID 163677956?

The InChIKey is RTOWRZQZDKCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N3SSi.C26H23N2SSi.C25H21N2SSi.C24H20N3SSi.4C11H8N.4Ir/c1-16-11-21-22-12-19(14-28-26(22)30-25(21)17(2)29-16)23-13-20(18-9-7-6-8-10-18)24(15-27-23)31(3,4)5;1-17-10-12-20-22-14-19(11-13-24(22)29-26(20)28-17)23-15-21(18-8-6-5-7-9-18)25(16-27-23)30(2,3)4;1-29(2,3)24-16-26-22(14-20(24)17-9-5-4-6-10-17)18-13-21-19-11-7-8-12-23(19)28-25(21)27-15-18;1-29(2,3)22-15-26-21(13-19(22)16-8-5-4-6-9-16)17-12-20-18-10-7-11-25-23(18)28-24(20)27-14-17;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h6-13,15H,1-5H3;5-10,12-16H,1-4H3;4-14,16H,1-3H3;4-13,15H,1-3H3;4*1-6,8-9H;;;;/q8*-1;;;;.

What are the key properties of CID 163677956?

CID 163677956 has a molecular weight of 3068.13 g/mol, XLogP of 36.00, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163677956 is sourced from PubChem (CID 163677956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).