CID 157062473

C176H120Ag5N22OP2-12 — CID 157062473

IUPAC—
SMILESCN1c2ccccc2N(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
InChIInChI=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
InChIKeyMBXQZNYGDLNWGW-UHFFFAOYSA-O
MW3160.34 g/mol
LogP38.67
Rot. Bonds17

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 NameCID 157062473
PubChem CID157062473
Molecular FormulaC176H120Ag5N22OP2-12
Molecular Weight3160.34 g/mol
Exact Mass3153.48
IUPAC Name—
SMILESCN1c2ccccc2N(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
InChIInChI=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
InChIKeyMBXQZNYGDLNWGW-UHFFFAOYSA-O
XLogP38.67
TPSA137.82 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003160.34
LogP ≤ 538.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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'}

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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).