CID 158450705

C262H197Ir5N31O12OsPt6S2-8 — CID 158450705

IUPAC—
SMILESC(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cccc2nc(-c3[c-]cccc3)ccc12.Cc1n[n-]c(-c2ccccn2)n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[CH-]=O.[CH-]=O.[Ir].[Ir].[Ir].[Ir].[Ir].[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C24H18N.C22H12N2O2.C22H16N2O2.C16H12N.3C15H10N.2C9H8N3.C8H7N4.3C5H8O2.2CHO.5Ir.Os.6Pt/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;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;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;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;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;3*1-4(6)3-5(2)7;2*1-2;;;;;;;;;;;;/h1-26H;1-12,14,16-21H;1-15H;3-10,12-15H,1-2H3;1-12H;1-14,25-26H;2-7,9-11H,1H3;2*1-7,9-11H;1-6,8-11H;2*2-6H,1H3;2-5H,1H3;3*3,6H,1-2H3;2*1H;;;;;;;;;;;;/q3*-2;-1;-2;;7*-1;;;;2*-1;;;;;;;;5*+2
InChIKeyFXASBZSNXNUUQV-UHFFFAOYSA-N
MW6357.58 g/mol
LogP61.82
Rot. Bonds29

About CID 158450705

CID 158450705 (PubChem CID 158450705) has the molecular formula C262H197Ir5N31O12OsPt6S2-8 and a molecular weight of 6357.58 g/mol.

Molecular Properties

Compound NameCID 158450705
PubChem CID158450705
Molecular FormulaC262H197Ir5N31O12OsPt6S2-8
Molecular Weight6357.58 g/mol
Exact Mass6359.09
IUPAC Name—
SMILESC(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cccc2nc(-c3[c-]cccc3)ccc12.Cc1n[n-]c(-c2ccccn2)n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[CH-]=O.[CH-]=O.[Ir].[Ir].[Ir].[Ir].[Ir].[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C24H18N.C22H12N2O2.C22H16N2O2.C16H12N.3C15H10N.2C9H8N3.C8H7N4.3C5H8O2.2CHO.5Ir.Os.6Pt/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;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;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;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;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;3*1-4(6)3-5(2)7;2*1-2;;;;;;;;;;;;/h1-26H;1-12,14,16-21H;1-15H;3-10,12-15H,1-2H3;1-12H;1-14,25-26H;2-7,9-11H,1H3;2*1-7,9-11H;1-6,8-11H;2*2-6H,1H3;2-5H,1H3;3*3,6H,1-2H3;2*1H;;;;;;;;;;;;/q3*-2;-1;-2;;7*-1;;;;2*-1;;;;;;;;5*+2
InChIKeyFXASBZSNXNUUQV-UHFFFAOYSA-N
XLogP61.82
TPSA572.00 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds29
Heavy Atoms319
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006357.58
LogP ≤ 561.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of CID 158450705?
The IUPAC name of CID 158450705 (CID 158450705) is not available.
What is the SMILES notation for CID 158450705?
The canonical SMILES for CID 158450705 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cccc2nc(-c3[c-]cccc3)ccc12.Cc1n[n-]c(-c2ccccn2)n1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[CH-]=O.[CH-]=O.[Ir].[Ir].[Ir].[Ir].[Ir].[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2nccs2)cccc1N(c1[c-]c(-c2nccs2)ccc1)c1ccccc1.[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158450705?
The InChIKey is FXASBZSNXNUUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C24H15N3S2.C24H18N.C22H12N2O2.C22H16N2O2.C16H12N.3C15H10N.2C9H8N3.C8H7N4.3C5H8O2.2CHO.5Ir.Os.6Pt/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;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;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;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;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;3*1-4(6)3-5(2)7;2*1-2;;;;;;;;;;;;/h1-26H;1-12,14,16-21H;1-15H;3-10,12-15H,1-2H3;1-12H;1-14,25-26H;2-7,9-11H,1H3;2*1-7,9-11H;1-6,8-11H;2*2-6H,1H3;2-5H,1H3;3*3,6H,1-2H3;2*1H;;;;;;;;;;;;/q3*-2;-1;-2;;7*-1;;;;2*-1;;;;;;;;5*+2.
What are the key properties of CID 158450705?
CID 158450705 has a molecular weight of 6357.58 g/mol, XLogP of 61.82, 29 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158450705 is sourced from PubChem (CID 158450705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).