CID 157442309

C180H122F3Ir4N11O3S-8 — CID 157442309

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]ccc3ccccc23)c1.CCC1N=CN=C1c1[c-]cc2c(c1)oc1cc3c4c(c12)C=CC1=CC=CC(=CC3)C14.CCc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cn1ccnc1-c1[c-]cc2c(c1)oc1cc3c4ccccc4c4ccccc4c3cc12.FC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1nccc2ccccc12)c6c54.[c-]1ccc2c3c(sc2c1C1=NC=NC1)C1=CC=CC2=CC=C4CC=CC3=C4C21
InChIInChI=1S/C31H16NO.C28H17N2O.C27H19N2O.C25H15N2S.C18H16N.C17H11F3N.2C17H14N.4Ir/c1-2-8-22-18(5-1)15-16-32-30(22)21-13-14-26-25(17-21)29-23-9-3-6-19-11-12-20-7-4-10-24(31(29)33-26)28(20)27(19)23;1-30-13-12-29-28(30)17-10-11-22-25-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24(23)16-27(25)31-26(22)14-17;1-2-21-27(29-14-28-21)18-9-10-19-22(13-18)30-23-12-17-7-6-15-4-3-5-16-8-11-20(26(19)23)25(17)24(15)16;1-4-14-10-11-15-5-2-8-18-22(15)21(14)17(7-1)23-19-9-3-6-16(20-12-26-13-27-20)24(19)28-25(18)23;1-13(2)15-10-11-19-18(12-15)17-9-5-7-14-6-3-4-8-16(14)17;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-2-13-6-5-8-15(12-13)17-16-9-4-3-7-14(16)10-11-18-17;;;;/h1-12,14-17H;2-9,11-16H,1H3;3-6,8,10-14,21,24H,2,7H2,1H3;1-3,5,7-11,13,22H,4,12H2;3-8,10-13H,1-2H3;1-7,9-10H,11H2;3-7,9-11H,1-2H3;3-7,9-12H,2H2,1H3;;;;/q8*-1;;;;
InChIKeyILRPDWPNXPUHDO-UHFFFAOYSA-N
MW3344.96 g/mol
LogP45.73
Rot. Bonds12

About CID 157442309

CID 157442309 (PubChem CID 157442309) has the molecular formula C180H122F3Ir4N11O3S-8 and a molecular weight of 3344.96 g/mol.

Molecular Properties

Compound NameCID 157442309
PubChem CID157442309
Molecular FormulaC180H122F3Ir4N11O3S-8
Molecular Weight3344.96 g/mol
Exact Mass3345.80
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]ccc3ccccc23)c1.CCC1N=CN=C1c1[c-]cc2c(c1)oc1cc3c4c(c12)C=CC1=CC=CC(=CC3)C14.CCc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cn1ccnc1-c1[c-]cc2c(c1)oc1cc3c4ccccc4c4ccccc4c3cc12.FC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1nccc2ccccc12)c6c54.[c-]1ccc2c3c(sc2c1C1=NC=NC1)C1=CC=CC2=CC=C4CC=CC3=C4C21
InChIInChI=1S/C31H16NO.C28H17N2O.C27H19N2O.C25H15N2S.C18H16N.C17H11F3N.2C17H14N.4Ir/c1-2-8-22-18(5-1)15-16-32-30(22)21-13-14-26-25(17-21)29-23-9-3-6-19-11-12-20-7-4-10-24(31(29)33-26)28(20)27(19)23;1-30-13-12-29-28(30)17-10-11-22-25-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24(23)16-27(25)31-26(22)14-17;1-2-21-27(29-14-28-21)18-9-10-19-22(13-18)30-23-12-17-7-6-15-4-3-5-16-8-11-20(26(19)23)25(17)24(15)16;1-4-14-10-11-15-5-2-8-18-22(15)21(14)17(7-1)23-19-9-3-6-16(20-12-26-13-27-20)24(19)28-25(18)23;1-13(2)15-10-11-19-18(12-15)17-9-5-7-14-6-3-4-8-16(14)17;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-2-13-6-5-8-15(12-13)17-16-9-4-3-7-14(16)10-11-18-17;;;;/h1-12,14-17H;2-9,11-16H,1H3;3-6,8,10-14,21,24H,2,7H2,1H3;1-3,5,7-11,13,22H,4,12H2;3-8,10-13H,1-2H3;1-7,9-10H,11H2;3-7,9-11H,1-2H3;3-7,9-12H,2H2,1H3;;;;/q8*-1;;;;
InChIKeyILRPDWPNXPUHDO-UHFFFAOYSA-N
XLogP45.73
TPSA171.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003344.96
LogP ≤ 545.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157442309?
The IUPAC name of CID 157442309 (CID 157442309) is not available.
What is the SMILES notation for CID 157442309?
The canonical SMILES for CID 157442309 is CC(C)c1ccnc(-c2[c-]ccc3ccccc23)c1.CCC1N=CN=C1c1[c-]cc2c(c1)oc1cc3c4c(c12)C=CC1=CC=CC(=CC3)C14.CCc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cn1ccnc1-c1[c-]cc2c(c1)oc1cc3c4ccccc4c4ccccc4c3cc12.FC(F)(F)Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3c4cccc5ccc6cccc(c3c2cc1-c1nccc2ccccc12)c6c54.[c-]1ccc2c3c(sc2c1C1=NC=NC1)C1=CC=CC2=CC=C4CC=CC3=C4C21.
What is the InChIKey of CID 157442309?
The InChIKey is ILRPDWPNXPUHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16NO.C28H17N2O.C27H19N2O.C25H15N2S.C18H16N.C17H11F3N.2C17H14N.4Ir/c1-2-8-22-18(5-1)15-16-32-30(22)21-13-14-26-25(17-21)29-23-9-3-6-19-11-12-20-7-4-10-24(31(29)33-26)28(20)27(19)23;1-30-13-12-29-28(30)17-10-11-22-25-15-23-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24(23)16-27(25)31-26(22)14-17;1-2-21-27(29-14-28-21)18-9-10-19-22(13-18)30-23-12-17-7-6-15-4-3-5-16-8-11-20(26(19)23)25(17)24(15)16;1-4-14-10-11-15-5-2-8-18-22(15)21(14)17(7-1)23-19-9-3-6-16(20-12-26-13-27-20)24(19)28-25(18)23;1-13(2)15-10-11-19-18(12-15)17-9-5-7-14-6-3-4-8-16(14)17;18-17(19,20)11-12-5-7-14(8-6-12)16-15-4-2-1-3-13(15)9-10-21-16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-2-13-6-5-8-15(12-13)17-16-9-4-3-7-14(16)10-11-18-17;;;;/h1-12,14-17H;2-9,11-16H,1H3;3-6,8,10-14,21,24H,2,7H2,1H3;1-3,5,7-11,13,22H,4,12H2;3-8,10-13H,1-2H3;1-7,9-10H,11H2;3-7,9-11H,1-2H3;3-7,9-12H,2H2,1H3;;;;/q8*-1;;;;.
What are the key properties of CID 157442309?
CID 157442309 has a molecular weight of 3344.96 g/mol, XLogP of 45.73, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157442309 is sourced from PubChem (CID 157442309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).