CID 161267479

C324H251Ir8N13O17S3-10 — CID 161267479

IUPAC—
SMILESCC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cccc2nc(-c3[c-]cc4oc5ccc6ccc7ccccc7c6c5c4c3)ccc12.Cc1cnc(-c2[c-]cc3oc4ccc5c6ccccc6c6ccccc6c5c4c3c2)cc1C.Cc1cnc(C(=O)O)c(C)c1C.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2c1oc1ccc3cc4ccccc4cc3c12.[c-]1cc2sc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3cc4c5c(cccc5c32)C=CC4)c1-c1ccc2ccccc2n1.[c-]1ccc2c(sc3cc4cc5ccccc5cc4cc32)c1-c1cc2ccccc2cn1.[c-]1ccc2oc3c4cccc5c4c(cc3c2c1-c1cc2ccccc2cn1)CC=C5.[c-]1ccccc1-c1nccn1-c1cccnc1
InChIInChI=1S/2C33H18NS.C32H22NO.C31H20NO.C29H16NS.2C28H16NO.C25H14NO.C18H16N.C15H24O2.C14H10N3.C9H11NO2.2C9H16O2.C6H10O2.C5H8O2.8Ir/c2*1-6-12-30-20(7-1)13-15-31(34-30)21-14-16-32-28(17-21)29-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)27(26)19-33(29)35-32;1-19(2)23-8-5-9-28-25(23)14-15-27(33-28)22-13-16-29-26(18-22)32-30(34-29)17-12-21-11-10-20-6-3-4-7-24(20)31(21)32;1-18-15-27(32-17-19(18)2)20-11-13-28-26(16-20)31-29(33-28)14-12-25-23-9-4-3-7-21(23)22-8-5-6-10-24(22)30(25)31;1-2-7-19-13-23-16-28-26(14-22(23)12-18(19)6-1)24-10-5-11-25(29(24)31-28)27-15-20-8-3-4-9-21(20)17-30-27;1-2-13-23-17(6-1)14-15-24(29-23)20-10-5-12-22-27-21-11-4-8-18-7-3-9-19(26(18)21)16-25(27)30-28(20)22;1-2-7-20-16-29-24(15-18(20)6-1)21-11-5-13-25-27(21)23-14-19-10-3-8-17-9-4-12-22(26(17)19)28(23)30-25;1-2-6-17-14-21-18(13-16(17)5-1)9-11-23-25(21)20-10-8-19(15-24(20)27-23)22-7-3-4-12-26-22;1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-5-12(6-3-1)14-16-9-10-17(14)13-7-4-8-15-11-13;1-5-4-10-8(9(11)12)7(3)6(5)2;2*1-6(2)8(10)5-9(11)7(3)4;1-4(5(2)7)6(3)8;1-4(6)3-5(2)7;;;;;;;;/h2*1-13,15-19H;3-12,14-19H,1-2H3;3-10,12-17H,1-2H3;1-10,12-17H;1-8,11-16H,9H2;1-9,12-16H,10H2;1-14H;3-7,9-13H,1-2H3;11-13,16H,1-10H2;1-5,7-11H;4H,1-3H3,(H,11,12);2*5-7,10H,1-4H3;7H,1-3H3;3,6H,1-2H3;;;;;;;;/q9*-1;;-1;;;;;;;;;;;;;
InChIKeyMYNLIKBBDJKRJJ-UHFFFAOYSA-N
MW6232.58 g/mol
LogP86.88
Rot. Bonds25

About CID 161267479

CID 161267479 (PubChem CID 161267479) has the molecular formula C324H251Ir8N13O17S3-10 and a molecular weight of 6232.58 g/mol.

Molecular Properties

Compound NameCID 161267479
PubChem CID161267479
Molecular FormulaC324H251Ir8N13O17S3-10
Molecular Weight6232.58 g/mol
Exact Mass6234.54
IUPAC Name—
SMILESCC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cccc2nc(-c3[c-]cc4oc5ccc6ccc7ccccc7c6c5c4c3)ccc12.Cc1cnc(-c2[c-]cc3oc4ccc5c6ccccc6c6ccccc6c5c4c3c2)cc1C.Cc1cnc(C(=O)O)c(C)c1C.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2c1oc1ccc3cc4ccccc4cc3c12.[c-]1cc2sc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3cc4c5c(cccc5c32)C=CC4)c1-c1ccc2ccccc2n1.[c-]1ccc2c(sc3cc4cc5ccccc5cc4cc32)c1-c1cc2ccccc2cn1.[c-]1ccc2oc3c4cccc5c4c(cc3c2c1-c1cc2ccccc2cn1)CC=C5.[c-]1ccccc1-c1nccn1-c1cccnc1
InChIInChI=1S/2C33H18NS.C32H22NO.C31H20NO.C29H16NS.2C28H16NO.C25H14NO.C18H16N.C15H24O2.C14H10N3.C9H11NO2.2C9H16O2.C6H10O2.C5H8O2.8Ir/c2*1-6-12-30-20(7-1)13-15-31(34-30)21-14-16-32-28(17-21)29-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)27(26)19-33(29)35-32;1-19(2)23-8-5-9-28-25(23)14-15-27(33-28)22-13-16-29-26(18-22)32-30(34-29)17-12-21-11-10-20-6-3-4-7-24(20)31(21)32;1-18-15-27(32-17-19(18)2)20-11-13-28-26(16-20)31-29(33-28)14-12-25-23-9-4-3-7-21(23)22-8-5-6-10-24(22)30(25)31;1-2-7-19-13-23-16-28-26(14-22(23)12-18(19)6-1)24-10-5-11-25(29(24)31-28)27-15-20-8-3-4-9-21(20)17-30-27;1-2-13-23-17(6-1)14-15-24(29-23)20-10-5-12-22-27-21-11-4-8-18-7-3-9-19(26(18)21)16-25(27)30-28(20)22;1-2-7-20-16-29-24(15-18(20)6-1)21-11-5-13-25-27(21)23-14-19-10-3-8-17-9-4-12-22(26(17)19)28(23)30-25;1-2-6-17-14-21-18(13-16(17)5-1)9-11-23-25(21)20-10-8-19(15-24(20)27-23)22-7-3-4-12-26-22;1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-5-12(6-3-1)14-16-9-10-17(14)13-7-4-8-15-11-13;1-5-4-10-8(9(11)12)7(3)6(5)2;2*1-6(2)8(10)5-9(11)7(3)4;1-4(5(2)7)6(3)8;1-4(6)3-5(2)7;;;;;;;;/h2*1-13,15-19H;3-12,14-19H,1-2H3;3-10,12-17H,1-2H3;1-10,12-17H;1-8,11-16H,9H2;1-9,12-16H,10H2;1-14H;3-7,9-13H,1-2H3;11-13,16H,1-10H2;1-5,7-11H;4H,1-3H3,(H,11,12);2*5-7,10H,1-4H3;7H,1-3H3;3,6H,1-2H3;;;;;;;;/q9*-1;;-1;;;;;;;;;;;;;
InChIKeyMYNLIKBBDJKRJJ-UHFFFAOYSA-N
XLogP86.88
TPSA449.11 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms365
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006232.58
LogP ≤ 586.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

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Frequently Asked Questions

What is the IUPAC name of CID 161267479?
The IUPAC name of CID 161267479 (CID 161267479) is not available.
What is the SMILES notation for CID 161267479?
The canonical SMILES for CID 161267479 is CC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2nccc3ccccc23)c1.CC(C)c1cccc2nc(-c3[c-]cc4oc5ccc6ccc7ccccc7c6c5c4c3)ccc12.Cc1cnc(-c2[c-]cc3oc4ccc5c6ccccc6c6ccccc6c5c4c3c2)cc1C.Cc1cnc(C(=O)O)c(C)c1C.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2c1oc1ccc3cc4ccccc4cc3c12.[c-]1cc2sc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccc2ccccc2n1.[c-]1cc2sc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3cc4c5c(cccc5c32)C=CC4)c1-c1ccc2ccccc2n1.[c-]1ccc2c(sc3cc4cc5ccccc5cc4cc32)c1-c1cc2ccccc2cn1.[c-]1ccc2oc3c4cccc5c4c(cc3c2c1-c1cc2ccccc2cn1)CC=C5.[c-]1ccccc1-c1nccn1-c1cccnc1.
What is the InChIKey of CID 161267479?
The InChIKey is MYNLIKBBDJKRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H18NS.C32H22NO.C31H20NO.C29H16NS.2C28H16NO.C25H14NO.C18H16N.C15H24O2.C14H10N3.C9H11NO2.2C9H16O2.C6H10O2.C5H8O2.8Ir/c2*1-6-12-30-20(7-1)13-15-31(34-30)21-14-16-32-28(17-21)29-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)27(26)19-33(29)35-32;1-19(2)23-8-5-9-28-25(23)14-15-27(33-28)22-13-16-29-26(18-22)32-30(34-29)17-12-21-11-10-20-6-3-4-7-24(20)31(21)32;1-18-15-27(32-17-19(18)2)20-11-13-28-26(16-20)31-29(33-28)14-12-25-23-9-4-3-7-21(23)22-8-5-6-10-24(22)30(25)31;1-2-7-19-13-23-16-28-26(14-22(23)12-18(19)6-1)24-10-5-11-25(29(24)31-28)27-15-20-8-3-4-9-21(20)17-30-27;1-2-13-23-17(6-1)14-15-24(29-23)20-10-5-12-22-27-21-11-4-8-18-7-3-9-19(26(18)21)16-25(27)30-28(20)22;1-2-7-20-16-29-24(15-18(20)6-1)21-11-5-13-25-27(21)23-14-19-10-3-8-17-9-4-12-22(26(17)19)28(23)30-25;1-2-6-17-14-21-18(13-16(17)5-1)9-11-23-25(21)20-10-8-19(15-24(20)27-23)22-7-3-4-12-26-22;1-13(2)15-7-5-8-16(12-15)18-17-9-4-3-6-14(17)10-11-19-18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-5-12(6-3-1)14-16-9-10-17(14)13-7-4-8-15-11-13;1-5-4-10-8(9(11)12)7(3)6(5)2;2*1-6(2)8(10)5-9(11)7(3)4;1-4(5(2)7)6(3)8;1-4(6)3-5(2)7;;;;;;;;/h2*1-13,15-19H;3-12,14-19H,1-2H3;3-10,12-17H,1-2H3;1-10,12-17H;1-8,11-16H,9H2;1-9,12-16H,10H2;1-14H;3-7,9-13H,1-2H3;11-13,16H,1-10H2;1-5,7-11H;4H,1-3H3,(H,11,12);2*5-7,10H,1-4H3;7H,1-3H3;3,6H,1-2H3;;;;;;;;/q9*-1;;-1;;;;;;;;;;;;;.
What are the key properties of CID 161267479?
CID 161267479 has a molecular weight of 6232.58 g/mol, XLogP of 86.88, 25 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161267479 is sourced from PubChem (CID 161267479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).