CID 157341324

C140H97N24O4OsPt5S2-3 — CID 157341324

IUPAC—
SMILESC(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1n[n-]c(-c2ccccn2)n1.[CH-]=O.[CH-]=O.[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.C8H7N4.2CHO.Os.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-6-10-8(12-11-6)7-4-2-3-5-9-7;2*1-2;;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;2-5H,1H3;2*1H;;;;;;/q4*-2;5*-1;;5*+2
InChIKeyQNNOPZUYPRFNJZ-UHFFFAOYSA-N
MW3409.23 g/mol
LogP32.71
Rot. Bonds18

About CID 157341324

CID 157341324 (PubChem CID 157341324) has the molecular formula C140H97N24O4OsPt5S2-3 and a molecular weight of 3409.23 g/mol.

Molecular Properties

Compound NameCID 157341324
PubChem CID157341324
Molecular FormulaC140H97N24O4OsPt5S2-3
Molecular Weight3409.23 g/mol
Exact Mass3408.54
IUPAC Name—
SMILESC(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1n[n-]c(-c2ccccn2)n1.[CH-]=O.[CH-]=O.[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.C8H7N4.2CHO.Os.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-6-10-8(12-11-6)7-4-2-3-5-9-7;2*1-2;;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;2-5H,1H3;2*1H;;;;;;/q4*-2;5*-1;;5*+2
InChIKeyQNNOPZUYPRFNJZ-UHFFFAOYSA-N
XLogP32.71
TPSA329.41 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003409.23
LogP ≤ 532.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157341324?
The IUPAC name of CID 157341324 (CID 157341324) is not available.
What is the SMILES notation for CID 157341324?
The canonical SMILES for CID 157341324 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1n[n-]c(-c2ccccn2)n1.[CH-]=O.[CH-]=O.[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.
What is the InChIKey of CID 157341324?
The InChIKey is QNNOPZUYPRFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C22H12N2O2.2C9H8N3.C8H7N4.2CHO.Os.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-8-20(9-3-1)27(21-10-4-6-18(16-21)23-25-12-14-28-23)22-11-5-7-19(17-22)24-26-13-15-29-24;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-6-10-8(12-11-6)7-4-2-3-5-9-7;2*1-2;;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;2-5H,1H3;2*1H;;;;;;/q4*-2;5*-1;;5*+2.
What are the key properties of CID 157341324?
CID 157341324 has a molecular weight of 3409.23 g/mol, XLogP of 32.71, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157341324 is sourced from PubChem (CID 157341324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).