CID 161275181

C137H98Co4N24OSSi- — CID 161275181

About CID 161275181

CID 161275181 (PubChem CID 161275181) has the molecular formula C137H98Co4N24OSSi- and a molecular weight of 2392.34 g/mol.

Molecular Properties

• Compound Name: CID 161275181
• PubChem CID: 161275181
• Molecular Formula: C137H98Co4N24OSSi-
• Molecular Weight: 2392.34 g/mol
• Exact Mass: 2390.52
• 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.[Co].[Co].[Co].[Co].c1ccc(N(c2cccc(-c3ccccn3)n2)c2nc3c(-c4ccc5ccccc5n4)cccc3s2)cc1
• InChI: InChI=1S/C41H31N6Si.C32H25N7O.C32H21N6.C32H21N5S.4Co/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: KTZLXVIXCGXQED-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	2392.34
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 161275181?

The IUPAC name of CID 161275181 (CID 161275181) is not available.

What is the SMILES notation for CID 161275181?

The canonical SMILES for CID 161275181 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.[Co].[Co].[Co].[Co].c1ccc(N(c2cccc(-c3ccccn3)n2)c2nc3c(-c4ccc5ccccc5n4)cccc3s2)cc1.

What is the InChIKey of CID 161275181?

The InChIKey is KTZLXVIXCGXQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N6Si.C32H25N7O.C32H21N6.C32H21N5S.4Co/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 161275181?

CID 161275181 has a molecular weight of 2392.34 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 161275181 is sourced from PubChem (CID 161275181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).