CID 157062473

C176H120Ag5N22OP2-12 — CID 157062473

About CID 157062473

CID 157062473 (PubChem CID 157062473) has the molecular formula C176H120Ag5N22OP2-12 and a molecular weight of 3160.34 g/mol.

Molecular Properties

• Compound Name: CID 157062473
• PubChem CID: 157062473
• Molecular Formula: C176H120Ag5N22OP2-12
• Molecular Weight: 3160.34 g/mol
• Exact Mass: 3153.48
• IUPAC Name: —
• SMILES: CN1c2ccccc2N(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1[c-]c(-c2cn(C)c3c2[cH-]c[n+]3C)ccc1.[Ag].[Ag].[Ag].[Ag].[Ag].[H]/P=C(\C)N1c2[c-]c3c(cc2Oc2ccccc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-n1[c-]cc2ccccc21.[c-]1c(-n2[c-]ccc2)cccc1-n1c2ccccc2n2c3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3[c-]c12.[c-]1ccccc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1[c-]c2c(-c3ccccn3)cccc2cc1
• InChI: InChI=1S/C38H24N4P.C37H21N4.C35H23N2.C33H30N8.C33H21N4OP.5Ag/c1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)42-33-21-8-7-20-32(33)38-36(42)27-37-40(34-22-9-10-23-35(34)41(37)38)29-15-13-14-28(26-29)39-24-11-12-25-39;1-4-16-33-25(10-1)19-21-39(33)41-35-18-6-3-14-29(35)31-23-30-28-13-2-5-17-34(28)40(36(30)24-37(31)41)27-12-9-11-26(22-27)32-15-7-8-20-38-32;1-2-9-25(10-3-1)29-19-18-28-17-16-27-11-4-5-15-34(27)37(35(28)23-29)30-21-20-26-12-8-13-31(32(26)24-30)33-14-6-7-22-36-33;1-35-17-15-25-26(22-36(2)32(25)35)23-10-9-11-24(20-23)39-19-18-37(3)41-31(39)21-29-33(41)38(4)27-12-5-6-13-28(27)40(29)30-14-7-8-16-34-30;1-21(39)36-28-13-4-5-14-31(28)38-32-19-26-25-11-2-3-12-27(25)37(29(26)20-30(32)36)24-10-6-9-23(18-24)35-17-15-22-8-7-16-34-33(22)35;;;;;/h1-24H;1-20,23H;1-9,11-15,18-22H,16-17H2;5-17,22H,18-19H2,1-4H3;2-17,19,39H,1H3;;;;;/q3*-3;2*-2;;;;;/p+1
• InChIKey: MBXQZNYGDLNWGW-UHFFFAOYSA-O
• XLogP: 38.67
• TPSA: 137.82 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3160.34
LogP ≤ 5	38.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157062473?

The IUPAC name of CID 157062473 (CID 157062473) is not available.

What is the SMILES notation for CID 157062473?

The canonical SMILES for CID 157062473 is CN1c2ccccc2N(c2ccccn2)c2[c-]c3n(c21)N(C)CCN3c1[c-]c(-c2cn(C)c3c2[cH-]c[n+]3C)ccc1.[Ag].[Ag].[Ag].[Ag].[Ag].[H]/P=C(\C)N1c2[c-]c3c(cc2Oc2ccccc21)c1ccccc1n3-c1[c-]c(-n2ccc3cccnc32)ccc1.[c-]1c(-c2ccccn2)cccc1-n1c2[c-]c3c(cc2c2ccccc21)c1ccccc1n3-n1[c-]cc2ccccc21.[c-]1c(-n2[c-]ccc2)cccc1-n1c2ccccc2n2c3c4ccccc4n([PH+](c4ccccc4)c4ccccc4)c3[c-]c12.[c-]1ccccc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1[c-]c2c(-c3ccccn3)cccc2cc1.

What is the InChIKey of CID 157062473?

The InChIKey is MBXQZNYGDLNWGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H24N4P.C37H21N4.C35H23N2.C33H30N8.C33H21N4OP.5Ag/c1-3-16-30(17-4-1)43(31-18-5-2-6-19-31)42-33-21-8-7-20-32(33)38-36(42)27-37-40(34-22-9-10-23-35(34)41(37)38)29-15-13-14-28(26-29)39-24-11-12-25-39;1-4-16-33-25(10-1)19-21-39(33)41-35-18-6-3-14-29(35)31-23-30-28-13-2-5-17-34(28)40(36(30)24-37(31)41)27-12-9-11-26(22-27)32-15-7-8-20-38-32;1-2-9-25(10-3-1)29-19-18-28-17-16-27-11-4-5-15-34(27)37(35(28)23-29)30-21-20-26-12-8-13-31(32(26)24-30)33-14-6-7-22-36-33;1-35-17-15-25-26(22-36(2)32(25)35)23-10-9-11-24(20-23)39-19-18-37(3)41-31(39)21-29-33(41)38(4)27-12-5-6-13-28(27)40(29)30-14-7-8-16-34-30;1-21(39)36-28-13-4-5-14-31(28)38-32-19-26-25-11-2-3-12-27(25)37(29(26)20-30(32)36)24-10-6-9-23(18-24)35-17-15-22-8-7-16-34-33(22)35;;;;;/h1-24H;1-20,23H;1-9,11-15,18-22H,16-17H2;5-17,22H,18-19H2,1-4H3;2-17,19,39H,1H3;;;;;/q3*-3;2*-2;;;;;/p+1.

What are the key properties of CID 157062473?

CID 157062473 has a molecular weight of 3160.34 g/mol, XLogP of 38.67, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157062473 is sourced from PubChem (CID 157062473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).