CID 160697263

C291H207F3Ir7N13O12S-11 — CID 160697263

IUPAC—
SMILESCC(=O)C=C(C)O.CC(C)Cc1ccnc(-c2[c-]cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)c1.CCC(=O)C=C(O)CC.CCC(=O)C=C(O)CC.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cnc(-c2[c-]cc3c(c2)oc2cc4c5ccccc5c5ccccc5c4cc23)c(C)c1C.Cc1cnc(-c2ccn[n-]2)cc1C.FC(F)(F)CCc1ccc(-c2[c-]ccc3oc4c5cc6ccccc6cc5ccc4c23)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)c2ccccc2c1-c1ccccn1.[c-]1cc2c(cc1-c1ccc3ccccc3n1)oc1c3cccc4ccc5cccc(c21)c5c43.[c-]1cc2c(cc1-c1nccc3ccccc13)oc1cc3cc4ccccc4cc3cc12.[c-]1cc2oc3ccc4cc5ccccc5cc4c3c2cc1-c1ccccn1.[c-]1cc2sc3cc4cc5ccccc5cc4cc3c2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C33H24NO.C32H22NO.C31H16NO.C29H16NO.C29H16NS.C28H17F3NO.C25H14NO.C21H14N.C17H14N.C17H12N.C10H10N3.2C7H12O2.C5H8O2.7Ir/c1-20(2)15-21-13-14-34-31(16-21)22-11-12-32-29(17-22)30-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)19-33(30)35-32;1-18-17-33-32(20(3)19(18)2)21-12-13-26-29-15-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)28(27)16-31(29)34-30(26)14-21;1-2-10-25-18(5-1)14-16-26(32-25)21-13-15-22-27(17-21)33-31-24-9-4-7-20-12-11-19-6-3-8-23(30(22)31)28(19)29(20)24;1-2-7-20-14-23-17-28-26(15-22(23)13-19(20)6-1)25-10-9-21(16-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29;1-2-7-20-14-23-17-28-26(16-22(23)13-19(20)6-1)25-15-21(9-10-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29;29-28(30,31)13-12-17-8-11-24(32-16-17)21-6-3-7-25-26(21)22-10-9-20-14-18-4-1-2-5-19(18)15-23(20)27(22)33-25;1-2-6-17-14-20-18(13-16(17)5-1)8-11-24-25(20)21-15-19(9-10-23(21)27-24)22-7-3-4-12-26-22;1-2-8-16(9-3-1)17-13-14-20(21-12-6-7-15-22-21)19-11-5-4-10-18(17)19;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-7-5-10(11-6-8(7)2)9-3-4-12-13-9;2*1-3-6(8)5-7(9)4-2;1-4(6)3-5(2)7;;;;;;;/h3-10,12-14,16-20H,15H2,1-2H3;4-11,13-17H,1-3H3;1-12,14-17H;2*1-8,10-17H;1-5,7-11,14-16H,12-13H2;1-8,10-15H;1-13,15H;3-7,9-11H,1-2H3;1-9,11-13H;3-6H,1-2H3;2*5,8H,3-4H2,1-2H3;3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;;
InChIKeySNGROUQXHDQCLB-UHFFFAOYSA-N
MW5512.52 g/mol
LogP78.00
Rot. Bonds24

About CID 160697263

CID 160697263 (PubChem CID 160697263) has the molecular formula C291H207F3Ir7N13O12S-11 and a molecular weight of 5512.52 g/mol.

Molecular Properties

Compound NameCID 160697263
PubChem CID160697263
Molecular FormulaC291H207F3Ir7N13O12S-11
Molecular Weight5512.52 g/mol
Exact Mass5514.31
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(C)Cc1ccnc(-c2[c-]cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)c1.CCC(=O)C=C(O)CC.CCC(=O)C=C(O)CC.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cnc(-c2[c-]cc3c(c2)oc2cc4c5ccccc5c5ccccc5c4cc23)c(C)c1C.Cc1cnc(-c2ccn[n-]2)cc1C.FC(F)(F)CCc1ccc(-c2[c-]ccc3oc4c5cc6ccccc6cc5ccc4c23)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)c2ccccc2c1-c1ccccn1.[c-]1cc2c(cc1-c1ccc3ccccc3n1)oc1c3cccc4ccc5cccc(c21)c5c43.[c-]1cc2c(cc1-c1nccc3ccccc13)oc1cc3cc4ccccc4cc3cc12.[c-]1cc2oc3ccc4cc5ccccc5cc4c3c2cc1-c1ccccn1.[c-]1cc2sc3cc4cc5ccccc5cc4cc3c2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C33H24NO.C32H22NO.C31H16NO.C29H16NO.C29H16NS.C28H17F3NO.C25H14NO.C21H14N.C17H14N.C17H12N.C10H10N3.2C7H12O2.C5H8O2.7Ir/c1-20(2)15-21-13-14-34-31(16-21)22-11-12-32-29(17-22)30-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)19-33(30)35-32;1-18-17-33-32(20(3)19(18)2)21-12-13-26-29-15-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)28(27)16-31(29)34-30(26)14-21;1-2-10-25-18(5-1)14-16-26(32-25)21-13-15-22-27(17-21)33-31-24-9-4-7-20-12-11-19-6-3-8-23(30(22)31)28(19)29(20)24;1-2-7-20-14-23-17-28-26(15-22(23)13-19(20)6-1)25-10-9-21(16-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29;1-2-7-20-14-23-17-28-26(16-22(23)13-19(20)6-1)25-15-21(9-10-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29;29-28(30,31)13-12-17-8-11-24(32-16-17)21-6-3-7-25-26(21)22-10-9-20-14-18-4-1-2-5-19(18)15-23(20)27(22)33-25;1-2-6-17-14-20-18(13-16(17)5-1)8-11-24-25(20)21-15-19(9-10-23(21)27-24)22-7-3-4-12-26-22;1-2-8-16(9-3-1)17-13-14-20(21-12-6-7-15-22-21)19-11-5-4-10-18(17)19;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-7-5-10(11-6-8(7)2)9-3-4-12-13-9;2*1-3-6(8)5-7(9)4-2;1-4(6)3-5(2)7;;;;;;;/h3-10,12-14,16-20H,15H2,1-2H3;4-11,13-17H,1-3H3;1-12,14-17H;2*1-8,10-17H;1-5,7-11,14-16H,12-13H2;1-8,10-15H;1-13,15H;3-7,9-11H,1-2H3;1-9,11-13H;3-6H,1-2H3;2*5,8H,3-4H2,1-2H3;3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;;
InChIKeySNGROUQXHDQCLB-UHFFFAOYSA-N
XLogP78.00
TPSA359.52 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005512.52
LogP ≤ 578.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze CID 160697263 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160697263?
The IUPAC name of CID 160697263 (CID 160697263) is not available.
What is the SMILES notation for CID 160697263?
The canonical SMILES for CID 160697263 is CC(=O)C=C(C)O.CC(C)Cc1ccnc(-c2[c-]cc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)c1.CCC(=O)C=C(O)CC.CCC(=O)C=C(O)CC.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cnc(-c2[c-]cc3c(c2)oc2cc4c5ccccc5c5ccccc5c4cc23)c(C)c1C.Cc1cnc(-c2ccn[n-]2)cc1C.FC(F)(F)CCc1ccc(-c2[c-]ccc3oc4c5cc6ccccc6cc5ccc4c23)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)c2ccccc2c1-c1ccccn1.[c-]1cc2c(cc1-c1ccc3ccccc3n1)oc1c3cccc4ccc5cccc(c21)c5c43.[c-]1cc2c(cc1-c1nccc3ccccc13)oc1cc3cc4ccccc4cc3cc12.[c-]1cc2oc3ccc4cc5ccccc5cc4c3c2cc1-c1ccccn1.[c-]1cc2sc3cc4cc5ccccc5cc4cc3c2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 160697263?
The InChIKey is SNGROUQXHDQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24NO.C32H22NO.C31H16NO.C29H16NO.C29H16NS.C28H17F3NO.C25H14NO.C21H14N.C17H14N.C17H12N.C10H10N3.2C7H12O2.C5H8O2.7Ir/c1-20(2)15-21-13-14-34-31(16-21)22-11-12-32-29(17-22)30-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)19-33(30)35-32;1-18-17-33-32(20(3)19(18)2)21-12-13-26-29-15-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)28(27)16-31(29)34-30(26)14-21;1-2-10-25-18(5-1)14-16-26(32-25)21-13-15-22-27(17-21)33-31-24-9-4-7-20-12-11-19-6-3-8-23(30(22)31)28(19)29(20)24;1-2-7-20-14-23-17-28-26(15-22(23)13-19(20)6-1)25-10-9-21(16-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29;1-2-7-20-14-23-17-28-26(16-22(23)13-19(20)6-1)25-15-21(9-10-27(25)31-28)29-24-8-4-3-5-18(24)11-12-30-29;29-28(30,31)13-12-17-8-11-24(32-16-17)21-6-3-7-25-26(21)22-10-9-20-14-18-4-1-2-5-19(18)15-23(20)27(22)33-25;1-2-6-17-14-20-18(13-16(17)5-1)8-11-24-25(20)21-15-19(9-10-23(21)27-24)22-7-3-4-12-26-22;1-2-8-16(9-3-1)17-13-14-20(21-12-6-7-15-22-21)19-11-5-4-10-18(17)19;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-7-5-10(11-6-8(7)2)9-3-4-12-13-9;2*1-3-6(8)5-7(9)4-2;1-4(6)3-5(2)7;;;;;;;/h3-10,12-14,16-20H,15H2,1-2H3;4-11,13-17H,1-3H3;1-12,14-17H;2*1-8,10-17H;1-5,7-11,14-16H,12-13H2;1-8,10-15H;1-13,15H;3-7,9-11H,1-2H3;1-9,11-13H;3-6H,1-2H3;2*5,8H,3-4H2,1-2H3;3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;;.
What are the key properties of CID 160697263?
CID 160697263 has a molecular weight of 5512.52 g/mol, XLogP of 78.00, 24 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160697263 is sourced from PubChem (CID 160697263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).