CID 158061852

C320H268Ir8N11O17S3-9 — CID 158061852

IUPAC—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c3ccc3ccc4ccccc4c32)c1.CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)c1cccc2c(-c3[c-]cc4c(c3)oc3c5cc6ccccc6cc5ccc43)nccc12.CCC(=O)C=C(O)CC.Cc1cnc(-c2[c-]ccc3sc4cc5cc6ccccc6cc5cc4c23)cc1C.O=C(C=C(O)C1CCCC1)C1CCCC1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1cc3ccccc3cn1)oc1c2cc2ccc3cccc4ccc1c2c34.[c-]1cc2sc3c4ccccc4c4ccc5ccccc5c4c3c2cc1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3c2cc2ccc4cccc5ccc3c2c45)c1-c1ccccn1.[c-]1ccc2c(oc3ccc4c5ccccc5ccc4c32)c1-c1nccc2ccccc12.[c-]1ccc2c3c(oc2c1-c1ccccn1)CC1=CC=C2C=CC=C4C=CC3=C1C42.c1cc(-c2cc(C3CCCC3)ccn2)[n-]n1
InChIInChI=1S/C33H18NS.C32H22NO.C31H16NO.C29H16NO.C29H22NS.C27H16NO.C27H14NO.C27H18NS.C17H32O2.C15H12O2.C13H14N3.C13H20O2.C11H20O2.C9H16O2.C7H12O2.8Ir/c1-3-9-23-20(7-1)13-16-25-24-10-4-5-11-26(24)33-32(31(23)25)27-19-22(15-18-30(27)35-33)29-17-14-21-8-2-6-12-28(21)34-29;1-19(2)24-8-5-9-27-25(24)14-15-33-31(27)23-11-12-26-28-13-10-22-16-20-6-3-4-7-21(20)17-29(22)32(28)34-30(26)18-23;1-2-5-23-17-32-27(15-20(23)4-1)21-11-12-24-26-14-22-9-8-18-6-3-7-19-10-13-25(30(22)29(18)19)31(26)33-28(24)16-21;1-3-8-20-18(6-1)12-13-23-22(20)14-15-26-27(23)24-10-5-11-25(29(24)31-26)28-21-9-4-2-7-19(21)16-17-30-28;1-29(2,3)20-15-16-30-25(17-20)24-10-6-9-22-23-14-13-19-12-11-18-7-4-5-8-21(18)26(19)28(23)31-27(22)24;1-2-14-28-22(9-1)19-7-4-8-21-26-20-13-12-17-6-3-5-16-10-11-18(25(20)24(16)17)15-23(26)29-27(19)21;1-2-14-28-23(9-1)20-8-4-7-19-22-15-18-11-10-16-5-3-6-17-12-13-21(25(18)24(16)17)27(22)29-26(19)20;1-16-10-24(28-15-17(16)2)22-8-5-9-25-27(22)23-13-20-11-18-6-3-4-7-19(18)12-21(20)14-26(23)29-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-4-10(3-1)11-5-7-14-13(9-11)12-6-8-15-16-12;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-3-6(8)5-7(9)4-2;;;;;;;;/h1-14,16-19H;3-10,12-19H,1-2H3;1-10,12-17H;1-10,12-17H;4-9,11-17H,1-3H3;1-6,8-14,24H,15H2;1-7,9-15H;3-7,9-15H,1-2H3;9-13,16-18H,1-8H3;1-11,16H;5-10H,1-4H2;9-11,14H,1-8H2;7,12H,1-6H3;5-7,10H,1-4H3;5,8H,3-4H2,1-2H3;;;;;;;;/q8*-1;;;-1;;;;;;;;;;;;
InChIKeyYDUPIMZNPQZKNJ-UHFFFAOYSA-N
MW6173.66 g/mol
LogP86.48
Rot. Bonds31

About CID 158061852

CID 158061852 (PubChem CID 158061852) has the molecular formula C320H268Ir8N11O17S3-9 and a molecular weight of 6173.66 g/mol.

Molecular Properties

Compound NameCID 158061852
PubChem CID158061852
Molecular FormulaC320H268Ir8N11O17S3-9
Molecular Weight6173.66 g/mol
Exact Mass6175.67
IUPAC Name—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c3ccc3ccc4ccccc4c32)c1.CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)c1cccc2c(-c3[c-]cc4c(c3)oc3c5cc6ccccc6cc5ccc43)nccc12.CCC(=O)C=C(O)CC.Cc1cnc(-c2[c-]ccc3sc4cc5cc6ccccc6cc5cc4c23)cc1C.O=C(C=C(O)C1CCCC1)C1CCCC1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1cc3ccccc3cn1)oc1c2cc2ccc3cccc4ccc1c2c34.[c-]1cc2sc3c4ccccc4c4ccc5ccccc5c4c3c2cc1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3c2cc2ccc4cccc5ccc3c2c45)c1-c1ccccn1.[c-]1ccc2c(oc3ccc4c5ccccc5ccc4c32)c1-c1nccc2ccccc12.[c-]1ccc2c3c(oc2c1-c1ccccn1)CC1=CC=C2C=CC=C4C=CC3=C1C42.c1cc(-c2cc(C3CCCC3)ccn2)[n-]n1
InChIInChI=1S/C33H18NS.C32H22NO.C31H16NO.C29H16NO.C29H22NS.C27H16NO.C27H14NO.C27H18NS.C17H32O2.C15H12O2.C13H14N3.C13H20O2.C11H20O2.C9H16O2.C7H12O2.8Ir/c1-3-9-23-20(7-1)13-16-25-24-10-4-5-11-26(24)33-32(31(23)25)27-19-22(15-18-30(27)35-33)29-17-14-21-8-2-6-12-28(21)34-29;1-19(2)24-8-5-9-27-25(24)14-15-33-31(27)23-11-12-26-28-13-10-22-16-20-6-3-4-7-21(20)17-29(22)32(28)34-30(26)18-23;1-2-5-23-17-32-27(15-20(23)4-1)21-11-12-24-26-14-22-9-8-18-6-3-7-19-10-13-25(30(22)29(18)19)31(26)33-28(24)16-21;1-3-8-20-18(6-1)12-13-23-22(20)14-15-26-27(23)24-10-5-11-25(29(24)31-26)28-21-9-4-2-7-19(21)16-17-30-28;1-29(2,3)20-15-16-30-25(17-20)24-10-6-9-22-23-14-13-19-12-11-18-7-4-5-8-21(18)26(19)28(23)31-27(22)24;1-2-14-28-22(9-1)19-7-4-8-21-26-20-13-12-17-6-3-5-16-10-11-18(25(20)24(16)17)15-23(26)29-27(19)21;1-2-14-28-23(9-1)20-8-4-7-19-22-15-18-11-10-16-5-3-6-17-12-13-21(25(18)24(16)17)27(22)29-26(19)20;1-16-10-24(28-15-17(16)2)22-8-5-9-25-27(22)23-13-20-11-18-6-3-4-7-19(18)12-21(20)14-26(23)29-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-4-10(3-1)11-5-7-14-13(9-11)12-6-8-15-16-12;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-3-6(8)5-7(9)4-2;;;;;;;;/h1-14,16-19H;3-10,12-19H,1-2H3;1-10,12-17H;1-10,12-17H;4-9,11-17H,1-3H3;1-6,8-14,24H,15H2;1-7,9-15H;3-7,9-15H,1-2H3;9-13,16-18H,1-8H3;1-11,16H;5-10H,1-4H2;9-11,14H,1-8H2;7,12H,1-6H3;5-7,10H,1-4H3;5,8H,3-4H2,1-2H3;;;;;;;;/q8*-1;;;-1;;;;;;;;;;;;
InChIKeyYDUPIMZNPQZKNJ-UHFFFAOYSA-N
XLogP86.48
TPSA432.50 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms359
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006173.66
LogP ≤ 586.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of CID 158061852?
The IUPAC name of CID 158061852 (CID 158061852) is not available.
What is the SMILES notation for CID 158061852?
The canonical SMILES for CID 158061852 is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1ccnc(-c2[c-]ccc3c2sc2c3ccc3ccc4ccccc4c32)c1.CC(C)C(=O)C=C(O)C(C)C.CC(C)C(C(=O)C=C(O)C(C(C)C)C(C)C)C(C)C.CC(C)c1cccc2c(-c3[c-]cc4c(c3)oc3c5cc6ccccc6cc5ccc43)nccc12.CCC(=O)C=C(O)CC.Cc1cnc(-c2[c-]ccc3sc4cc5cc6ccccc6cc5cc4c23)cc1C.O=C(C=C(O)C1CCCC1)C1CCCC1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1cc3ccccc3cn1)oc1c2cc2ccc3cccc4ccc1c2c34.[c-]1cc2sc3c4ccccc4c4ccc5ccccc5c4c3c2cc1-c1ccc2ccccc2n1.[c-]1ccc2c(oc3c2cc2ccc4cccc5ccc3c2c45)c1-c1ccccn1.[c-]1ccc2c(oc3ccc4c5ccccc5ccc4c32)c1-c1nccc2ccccc12.[c-]1ccc2c3c(oc2c1-c1ccccn1)CC1=CC=C2C=CC=C4C=CC3=C1C42.c1cc(-c2cc(C3CCCC3)ccn2)[n-]n1.
What is the InChIKey of CID 158061852?
The InChIKey is YDUPIMZNPQZKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18NS.C32H22NO.C31H16NO.C29H16NO.C29H22NS.C27H16NO.C27H14NO.C27H18NS.C17H32O2.C15H12O2.C13H14N3.C13H20O2.C11H20O2.C9H16O2.C7H12O2.8Ir/c1-3-9-23-20(7-1)13-16-25-24-10-4-5-11-26(24)33-32(31(23)25)27-19-22(15-18-30(27)35-33)29-17-14-21-8-2-6-12-28(21)34-29;1-19(2)24-8-5-9-27-25(24)14-15-33-31(27)23-11-12-26-28-13-10-22-16-20-6-3-4-7-21(20)17-29(22)32(28)34-30(26)18-23;1-2-5-23-17-32-27(15-20(23)4-1)21-11-12-24-26-14-22-9-8-18-6-3-7-19-10-13-25(30(22)29(18)19)31(26)33-28(24)16-21;1-3-8-20-18(6-1)12-13-23-22(20)14-15-26-27(23)24-10-5-11-25(29(24)31-26)28-21-9-4-2-7-19(21)16-17-30-28;1-29(2,3)20-15-16-30-25(17-20)24-10-6-9-22-23-14-13-19-12-11-18-7-4-5-8-21(18)26(19)28(23)31-27(22)24;1-2-14-28-22(9-1)19-7-4-8-21-26-20-13-12-17-6-3-5-16-10-11-18(25(20)24(16)17)15-23(26)29-27(19)21;1-2-14-28-23(9-1)20-8-4-7-19-22-15-18-11-10-16-5-3-6-17-12-13-21(25(18)24(16)17)27(22)29-26(19)20;1-16-10-24(28-15-17(16)2)22-8-5-9-25-27(22)23-13-20-11-18-6-3-4-7-19(18)12-21(20)14-26(23)29-25;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-4-10(3-1)11-5-7-14-13(9-11)12-6-8-15-16-12;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-3-6(8)5-7(9)4-2;;;;;;;;/h1-14,16-19H;3-10,12-19H,1-2H3;1-10,12-17H;1-10,12-17H;4-9,11-17H,1-3H3;1-6,8-14,24H,15H2;1-7,9-15H;3-7,9-15H,1-2H3;9-13,16-18H,1-8H3;1-11,16H;5-10H,1-4H2;9-11,14H,1-8H2;7,12H,1-6H3;5-7,10H,1-4H3;5,8H,3-4H2,1-2H3;;;;;;;;/q8*-1;;;-1;;;;;;;;;;;;.
What are the key properties of CID 158061852?
CID 158061852 has a molecular weight of 6173.66 g/mol, XLogP of 86.48, 31 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158061852 is sourced from PubChem (CID 158061852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).