CID 158783813

C137H98Ir4N24OSSi- — CID 158783813

About CID 158783813

CID 158783813 (PubChem CID 158783813) has the molecular formula C137H98Ir4N24OSSi- and a molecular weight of 2925.48 g/mol.

Molecular Properties

• Compound Name: CID 158783813
• PubChem CID: 158783813
• Molecular Formula: C137H98Ir4N24OSSi-
• Molecular Weight: 2925.48 g/mol
• Exact Mass: 2926.64
• IUPAC Name: —
• SMILES: CN1c2ccccc2N(c2cccc(-c3cccc4c3[n-]c[n+]4C)n2)c2nc3c([Si](c4ccccc4)c4ccccc4)cccc3cc21.CN1c2ccccc2N(c2cccc(-c3cn(C)c4c3[cH-]c[n+]4C)n2)c2nc3c(-c4ccccn4)coc3cc21.Cn1cc(-c2[c-]cccc2)c2nc3c(cc21)c1ccccc1n3-c1cccc(-n2ccc3cccnc32)n1.[Ir].[Ir].[Ir].[Ir].c1ccc(N(c2cccc(-c3ccccn3)n2)c2nc3c(-c4ccc5ccccc5n4)cccc3s2)cc1
• InChI: InChI=1S/C41H31N6Si.C32H25N7O.C32H21N6.C32H21N5S.4Ir/c1-45-27-42-40-31(19-12-23-35(40)45)32-20-13-25-38(43-32)47-34-22-10-9-21-33(34)46(2)36-26-28-14-11-24-37(39(28)44-41(36)47)48(29-15-5-3-6-16-29)30-17-7-4-8-18-30;1-36-16-14-20-21(18-37(2)32(20)36)24-10-8-13-29(34-24)39-26-12-5-4-11-25(26)38(3)27-17-28-30(35-31(27)39)22(19-40-28)23-9-6-7-15-33-23;1-36-20-25(21-9-3-2-4-10-21)30-27(36)19-24-23-12-5-6-13-26(23)38(32(24)35-30)29-15-7-14-28(34-29)37-18-16-22-11-8-17-33-31(22)37;1-2-11-23(12-3-1)37(30-18-9-16-28(35-30)27-15-6-7-21-33-27)32-36-31-24(13-8-17-29(31)38-32)26-20-19-22-10-4-5-14-25(22)34-26;;;;/h3-27H,1-2H3;4-19H,1-3H3;2-9,11-20H,1H3;1-21H;;;;/q;;-1
• InChIKey: VEALCXTYACFGBO-UHFFFAOYSA-N
• XLogP: 28.14
• TPSA: 225.60 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2925.48
LogP ≤ 5	28.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158783813?

The IUPAC name of CID 158783813 (CID 158783813) is not available.

What is the SMILES notation for CID 158783813?

The canonical SMILES for CID 158783813 is CN1c2ccccc2N(c2cccc(-c3cccc4c3[n-]c[n+]4C)n2)c2nc3c([Si](c4ccccc4)c4ccccc4)cccc3cc21.CN1c2ccccc2N(c2cccc(-c3cn(C)c4c3[cH-]c[n+]4C)n2)c2nc3c(-c4ccccn4)coc3cc21.Cn1cc(-c2[c-]cccc2)c2nc3c(cc21)c1ccccc1n3-c1cccc(-n2ccc3cccnc32)n1.[Ir].[Ir].[Ir].[Ir].c1ccc(N(c2cccc(-c3ccccn3)n2)c2nc3c(-c4ccc5ccccc5n4)cccc3s2)cc1.

What is the InChIKey of CID 158783813?

The InChIKey is VEALCXTYACFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N6Si.C32H25N7O.C32H21N6.C32H21N5S.4Ir/c1-45-27-42-40-31(19-12-23-35(40)45)32-20-13-25-38(43-32)47-34-22-10-9-21-33(34)46(2)36-26-28-14-11-24-37(39(28)44-41(36)47)48(29-15-5-3-6-16-29)30-17-7-4-8-18-30;1-36-16-14-20-21(18-37(2)32(20)36)24-10-8-13-29(34-24)39-26-12-5-4-11-25(26)38(3)27-17-28-30(35-31(27)39)22(19-40-28)23-9-6-7-15-33-23;1-36-20-25(21-9-3-2-4-10-21)30-27(36)19-24-23-12-5-6-13-26(23)38(32(24)35-30)29-15-7-14-28(34-29)37-18-16-22-11-8-17-33-31(22)37;1-2-11-23(12-3-1)37(30-18-9-16-28(35-30)27-15-6-7-21-33-27)32-36-31-24(13-8-17-29(31)38-32)26-20-19-22-10-4-5-14-25(22)34-26;;;;/h3-27H,1-2H3;4-19H,1-3H3;2-9,11-20H,1H3;1-21H;;;;/q;;-1;;;;;.

What are the key properties of CID 158783813?

CID 158783813 has a molecular weight of 2925.48 g/mol, XLogP of 28.14, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158783813 is sourced from PubChem (CID 158783813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).