CID 161330924

C175H132Ir4N9-5 — CID 161330924

About CID 161330924

CID 161330924 (PubChem CID 161330924) has the molecular formula C175H132Ir4N9-5 and a molecular weight of 3129.91 g/mol.

Molecular Properties

• Compound Name: CID 161330924
• PubChem CID: 161330924
• Molecular Formula: C175H132Ir4N9-5
• Molecular Weight: 3129.91 g/mol
• Exact Mass: 3130.92
• IUPAC Name: —
• SMILES: CC(C)c1c[c-]c(-c2ccccn2)cc1.CC1(C)c2c[c-]c(-c3nccn3-c3ccc(-c4ccccc4)cc3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.Cc1cc(-n2ccnc2-c2[c-]cc3c(c2)-c2c(ccc4c5ccccc5c5ccccc5c24)C3(C)C)cc(C)c1-c1ccccc1.Cc1cc(C)cc(-n2ccnc2-c2[c-]cc3c(c2)-c2c(ccc4c5ccccc5c5ccccc5c24)C3(C)C)c1.Cc1ccc(-n2ccnc2-c2[c-]cc3c(c2)-c2c(ccc4c5ccccc5c5ccccc5c24)C3(C)C)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C44H33N2.C42H29N2.C38H29N2.C37H27N2.C14H14N.4Ir/c1-27-24-31(25-28(2)40(27)29-12-6-5-7-13-29)46-23-22-45-43(46)30-18-20-38-37(26-30)42-39(44(38,3)4)21-19-36-34-16-9-8-14-32(34)33-15-10-11-17-35(33)41(36)42;1-42(2)37-22-18-29(41-43-24-25-44(41)30-19-16-28(17-20-30)27-10-4-3-5-11-27)26-36(37)40-38(42)23-21-35-33-14-7-6-12-31(33)32-13-8-9-15-34(32)39(35)40;1-23-19-24(2)21-26(20-23)40-18-17-39-37(40)25-13-15-33-32(22-25)36-34(38(33,3)4)16-14-31-29-11-6-5-9-27(29)28-10-7-8-12-30(28)35(31)36;1-23-12-15-25(16-13-23)39-21-20-38-36(39)24-14-18-32-31(22-24)35-33(37(32,2)3)19-17-30-28-10-5-4-8-26(28)27-9-6-7-11-29(27)34(30)35;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;;;;/h5-17,19-26H,1-4H3;3-17,19-26H,1-2H3;5-12,14-22H,1-4H3;4-13,15-22H,1-3H3;3-8,10-11H,1-2H3;;;;/q5*-1
• InChIKey: FSWILUABBWWYSA-UHFFFAOYSA-N
• XLogP: 44.96
• TPSA: 84.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3129.91
LogP ≤ 5	44.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161330924?

The IUPAC name of CID 161330924 (CID 161330924) is not available.

What is the SMILES notation for CID 161330924?

The canonical SMILES for CID 161330924 is CC(C)c1c[c-]c(-c2ccccn2)cc1.CC1(C)c2c[c-]c(-c3nccn3-c3ccc(-c4ccccc4)cc3)cc2-c2c1ccc1c3ccccc3c3ccccc3c21.Cc1cc(-n2ccnc2-c2[c-]cc3c(c2)-c2c(ccc4c5ccccc5c5ccccc5c24)C3(C)C)cc(C)c1-c1ccccc1.Cc1cc(C)cc(-n2ccnc2-c2[c-]cc3c(c2)-c2c(ccc4c5ccccc5c5ccccc5c24)C3(C)C)c1.Cc1ccc(-n2ccnc2-c2[c-]cc3c(c2)-c2c(ccc4c5ccccc5c5ccccc5c24)C3(C)C)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 161330924?

The InChIKey is FSWILUABBWWYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N2.C42H29N2.C38H29N2.C37H27N2.C14H14N.4Ir/c1-27-24-31(25-28(2)40(27)29-12-6-5-7-13-29)46-23-22-45-43(46)30-18-20-38-37(26-30)42-39(44(38,3)4)21-19-36-34-16-9-8-14-32(34)33-15-10-11-17-35(33)41(36)42;1-42(2)37-22-18-29(41-43-24-25-44(41)30-19-16-28(17-20-30)27-10-4-3-5-11-27)26-36(37)40-38(42)23-21-35-33-14-7-6-12-31(33)32-13-8-9-15-34(32)39(35)40;1-23-19-24(2)21-26(20-23)40-18-17-39-37(40)25-13-15-33-32(22-25)36-34(38(33,3)4)16-14-31-29-11-6-5-9-27(29)28-10-7-8-12-30(28)35(31)36;1-23-12-15-25(16-13-23)39-21-20-38-36(39)24-14-18-32-31(22-24)35-33(37(32,2)3)19-17-30-28-10-5-4-8-26(28)27-9-6-7-11-29(27)34(30)35;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;;;;/h5-17,19-26H,1-4H3;3-17,19-26H,1-2H3;5-12,14-22H,1-4H3;4-13,15-22H,1-3H3;3-8,10-11H,1-2H3;;;;/q5*-1;;;;.

What are the key properties of CID 161330924?

CID 161330924 has a molecular weight of 3129.91 g/mol, XLogP of 44.96, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161330924 is sourced from PubChem (CID 161330924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).