CID 158066925

C295H209Ir7N15O10S-12 — CID 158066925

IUPAC—
SMILESCC(C)(C)c1cc[c-]c(-c2nccn2-c2ccccc2)c1.CC(C)c1ccc(-c2[c-]ccc3ccccc23)nc1.CC(C)c1ccc(-c2[c-]ccc3oc4cc5ccc6ccccc6c5cc4c23)nc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1C.Cc1cc[c-]c(-c2cc(C)ccn2)c1.O=C(O)c1cc(-c2ccccc2)ccn1.O=C(O)c1cc(C2CCCC2)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)ccc2c1oc1ccc3cc4ccccc4cc3c12.[c-]1cc2oc3c4ccccc4c4ccccc4c3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4cc5ccccc5cc4cc3c2cc1-c1ccc(-c2ccccc2)cn1.[c-]1cc2sc3c4cccc5c4c(cc3c2cc1-c1cc2ccccc2cn1)CC=C5.[c-]1ccc2oc3c(c2c1-c1ccccn1)C=C1C=CC2=C4C(=CCC2)CC=C3C14
InChIInChI=1S/C31H18NO.2C29H16NO.C28H20NO.C28H16NS.C27H18NO.C25H14NO.C19H19N2.C18H16N.2C13H12N.C12H9NO2.C12H10N.C11H13NO2.7Ir/c1-2-6-20(7-3-1)24-10-12-29(32-19-24)23-11-13-30-27(16-23)28-17-25-14-21-8-4-5-9-22(21)15-26(25)18-31(28)33-30;1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-2-7-20-16-25-21(15-19(20)6-1)10-12-26-28(25)24-11-9-22(17-27(24)31-26)29-23-8-4-3-5-18(23)13-14-30-29;1-17(2)20-12-13-25(29-16-20)22-8-5-9-26-28(22)24-15-23-19(14-27(24)30-26)11-10-18-6-3-4-7-21(18)23;1-2-6-21-16-29-25(15-18(21)5-1)19-11-12-26-23(13-19)24-14-20-9-3-7-17-8-4-10-22(27(17)20)28(24)30-26;1-2-14-28-22(8-1)19-7-4-9-23-26(19)21-15-18-11-10-16-5-3-6-17-12-13-20(27(21)29-23)25(18)24(16)17;1-3-9-19-17(7-1)18-8-2-4-10-20(18)25-24(19)21-15-16(12-13-23(21)27-25)22-11-5-6-14-26-22;1-19(2,3)16-9-7-8-15(14-16)18-20-12-13-21(18)17-10-5-4-6-11-17;1-13(2)15-10-11-18(19-12-15)17-9-5-7-14-6-3-4-8-16(14)17;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-7-12(9-11(10)2)13-5-3-4-8-14-13;14-12(15)11-8-10(6-7-13-11)9-4-2-1-3-5-9;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;13-11(14)10-7-9(5-6-12-10)8-3-1-2-4-8;;;;;;;/h1-10,12-19H;1-11,13-17H;1-16H;3-7,9-17H,1-2H3;1-8,10,12-16H,9H2;1-2,4,6,8-11,13-15,25H,3,5,12H2;1-11,13-15H;4-7,9-14H,1-3H3;3-8,10-13H,1-2H3;3-4,6-9H,1-2H3;3-6,8-9H,1-2H3;1-8H,(H,14,15);2-7,9H,1H3;5-8H,1-4H2,(H,13,14);;;;;;;/q11*-1;;-1;;;;;;;;
InChIKeyCKSVLMZTLCBBRT-UHFFFAOYSA-N
MW5501.60 g/mol
LogP76.86
Rot. Bonds20

About CID 158066925

CID 158066925 (PubChem CID 158066925) has the molecular formula C295H209Ir7N15O10S-12 and a molecular weight of 5501.60 g/mol.

Molecular Properties

Compound NameCID 158066925
PubChem CID158066925
Molecular FormulaC295H209Ir7N15O10S-12
Molecular Weight5501.60 g/mol
Exact Mass5503.35
IUPAC Name—
SMILESCC(C)(C)c1cc[c-]c(-c2nccn2-c2ccccc2)c1.CC(C)c1ccc(-c2[c-]ccc3ccccc23)nc1.CC(C)c1ccc(-c2[c-]ccc3oc4cc5ccc6ccccc6c5cc4c23)nc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1C.Cc1cc[c-]c(-c2cc(C)ccn2)c1.O=C(O)c1cc(-c2ccccc2)ccn1.O=C(O)c1cc(C2CCCC2)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)ccc2c1oc1ccc3cc4ccccc4cc3c12.[c-]1cc2oc3c4ccccc4c4ccccc4c3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4cc5ccccc5cc4cc3c2cc1-c1ccc(-c2ccccc2)cn1.[c-]1cc2sc3c4cccc5c4c(cc3c2cc1-c1cc2ccccc2cn1)CC=C5.[c-]1ccc2oc3c(c2c1-c1ccccn1)C=C1C=CC2=C4C(=CCC2)CC=C3C14
InChIInChI=1S/C31H18NO.2C29H16NO.C28H20NO.C28H16NS.C27H18NO.C25H14NO.C19H19N2.C18H16N.2C13H12N.C12H9NO2.C12H10N.C11H13NO2.7Ir/c1-2-6-20(7-3-1)24-10-12-29(32-19-24)23-11-13-30-27(16-23)28-17-25-14-21-8-4-5-9-22(21)15-26(25)18-31(28)33-30;1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-2-7-20-16-25-21(15-19(20)6-1)10-12-26-28(25)24-11-9-22(17-27(24)31-26)29-23-8-4-3-5-18(23)13-14-30-29;1-17(2)20-12-13-25(29-16-20)22-8-5-9-26-28(22)24-15-23-19(14-27(24)30-26)11-10-18-6-3-4-7-21(18)23;1-2-6-21-16-29-25(15-18(21)5-1)19-11-12-26-23(13-19)24-14-20-9-3-7-17-8-4-10-22(27(17)20)28(24)30-26;1-2-14-28-22(8-1)19-7-4-9-23-26(19)21-15-18-11-10-16-5-3-6-17-12-13-20(27(21)29-23)25(18)24(16)17;1-3-9-19-17(7-1)18-8-2-4-10-20(18)25-24(19)21-15-16(12-13-23(21)27-25)22-11-5-6-14-26-22;1-19(2,3)16-9-7-8-15(14-16)18-20-12-13-21(18)17-10-5-4-6-11-17;1-13(2)15-10-11-18(19-12-15)17-9-5-7-14-6-3-4-8-16(14)17;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-7-12(9-11(10)2)13-5-3-4-8-14-13;14-12(15)11-8-10(6-7-13-11)9-4-2-1-3-5-9;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;13-11(14)10-7-9(5-6-12-10)8-3-1-2-4-8;;;;;;;/h1-10,12-19H;1-11,13-17H;1-16H;3-7,9-17H,1-2H3;1-8,10,12-16H,9H2;1-2,4,6,8-11,13-15,25H,3,5,12H2;1-11,13-15H;4-7,9-14H,1-3H3;3-8,10-13H,1-2H3;3-4,6-9H,1-2H3;3-6,8-9H,1-2H3;1-8H,(H,14,15);2-7,9H,1H3;5-8H,1-4H2,(H,13,14);;;;;;;/q11*-1;;-1;;;;;;;;
InChIKeyCKSVLMZTLCBBRT-UHFFFAOYSA-N
XLogP76.86
TPSA338.83 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms328
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005501.60
LogP ≤ 576.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze CID 158066925 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 158066925?
The IUPAC name of CID 158066925 (CID 158066925) is not available.
What is the SMILES notation for CID 158066925?
The canonical SMILES for CID 158066925 is CC(C)(C)c1cc[c-]c(-c2nccn2-c2ccccc2)c1.CC(C)c1ccc(-c2[c-]ccc3ccccc23)nc1.CC(C)c1ccc(-c2[c-]ccc3oc4cc5ccc6ccccc6c5cc4c23)nc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1C.Cc1cc[c-]c(-c2cc(C)ccn2)c1.O=C(O)c1cc(-c2ccccc2)ccn1.O=C(O)c1cc(C2CCCC2)ccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)ccc2c1oc1ccc3cc4ccccc4cc3c12.[c-]1cc2oc3c4ccccc4c4ccccc4c3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4cc5ccccc5cc4cc3c2cc1-c1ccc(-c2ccccc2)cn1.[c-]1cc2sc3c4cccc5c4c(cc3c2cc1-c1cc2ccccc2cn1)CC=C5.[c-]1ccc2oc3c(c2c1-c1ccccn1)C=C1C=CC2=C4C(=CCC2)CC=C3C14.
What is the InChIKey of CID 158066925?
The InChIKey is CKSVLMZTLCBBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18NO.2C29H16NO.C28H20NO.C28H16NS.C27H18NO.C25H14NO.C19H19N2.C18H16N.2C13H12N.C12H9NO2.C12H10N.C11H13NO2.7Ir/c1-2-6-20(7-3-1)24-10-12-29(32-19-24)23-11-13-30-27(16-23)28-17-25-14-21-8-4-5-9-22(21)15-26(25)18-31(28)33-30;1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-2-7-20-16-25-21(15-19(20)6-1)10-12-26-28(25)24-11-9-22(17-27(24)31-26)29-23-8-4-3-5-18(23)13-14-30-29;1-17(2)20-12-13-25(29-16-20)22-8-5-9-26-28(22)24-15-23-19(14-27(24)30-26)11-10-18-6-3-4-7-21(18)23;1-2-6-21-16-29-25(15-18(21)5-1)19-11-12-26-23(13-19)24-14-20-9-3-7-17-8-4-10-22(27(17)20)28(24)30-26;1-2-14-28-22(8-1)19-7-4-9-23-26(19)21-15-18-11-10-16-5-3-6-17-12-13-20(27(21)29-23)25(18)24(16)17;1-3-9-19-17(7-1)18-8-2-4-10-20(18)25-24(19)21-15-16(12-13-23(21)27-25)22-11-5-6-14-26-22;1-19(2,3)16-9-7-8-15(14-16)18-20-12-13-21(18)17-10-5-4-6-11-17;1-13(2)15-10-11-18(19-12-15)17-9-5-7-14-6-3-4-8-16(14)17;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-7-12(9-11(10)2)13-5-3-4-8-14-13;14-12(15)11-8-10(6-7-13-11)9-4-2-1-3-5-9;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;13-11(14)10-7-9(5-6-12-10)8-3-1-2-4-8;;;;;;;/h1-10,12-19H;1-11,13-17H;1-16H;3-7,9-17H,1-2H3;1-8,10,12-16H,9H2;1-2,4,6,8-11,13-15,25H,3,5,12H2;1-11,13-15H;4-7,9-14H,1-3H3;3-8,10-13H,1-2H3;3-4,6-9H,1-2H3;3-6,8-9H,1-2H3;1-8H,(H,14,15);2-7,9H,1H3;5-8H,1-4H2,(H,13,14);;;;;;;/q11*-1;;-1;;;;;;;;.
What are the key properties of CID 158066925?
CID 158066925 has a molecular weight of 5501.60 g/mol, XLogP of 76.86, 20 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158066925 is sourced from PubChem (CID 158066925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).