CID 158910034

C125H105F8Ir5N12S2-5 — CID 158910034

IUPAC—
SMILESCCc1cc2c3ccc[c-]c3c3ncc(-c4c(C)cccc4C)n3c2cc1CC(C)C.CCc1cc2c3ccc[c-]c3c3ncc(-c4c(C)cccc4C)n3c2s1.Cc1cc(F)cc(C)c1-c1cnc2c3[c-]cc(F)c(F)c3c3cc(CC(C)(C)C)sc3n12.Cc1nc2c(c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n32)n1CC(C)(C)C.FC(F)(F)c1c[c-]c2c(c1)c1ccccc1n1cc(Cc3ccccc3)nc21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H29N2.C26H22F3N2S.C24H21F2N4.C23H14F3N2.C23H19N2S.5Ir/c1-6-21-15-25-23-12-7-8-13-24(23)29-30-17-27(28-19(4)10-9-11-20(28)5)31(29)26(25)16-22(21)14-18(2)3;1-13-8-15(27)9-14(2)21(13)20-12-30-24-17-6-7-19(28)23(29)22(17)18-10-16(11-26(3,4)5)32-25(18)31(20)24;1-14-28-23-21(29(14)13-24(2,3)4)15-8-5-6-9-16(15)22-27-12-19(30(22)23)20-17(25)10-7-11-18(20)26;24-23(25,26)16-10-11-19-20(13-16)18-8-4-5-9-21(18)28-14-17(27-22(19)28)12-15-6-2-1-3-7-15;1-4-16-12-19-17-10-5-6-11-18(17)22-24-13-20(25(22)23(19)26-16)21-14(2)8-7-9-15(21)3;;;;;/h7-12,15-18H,6,14H2,1-5H3;7-10,12H,11H2,1-5H3;5-8,10-12H,13H2,1-4H3;1-10,13-14H,12H2;5-10,12-13H,4H2,1-3H3;;;;;/q5*-1;;;;;
InChIKeyOSUKSWASUWKVJT-UHFFFAOYSA-N
MW2952.50 g/mol
LogP33.60
Rot. Bonds12

About CID 158910034

CID 158910034 (PubChem CID 158910034) has the molecular formula C125H105F8Ir5N12S2-5 and a molecular weight of 2952.50 g/mol.

Molecular Properties

Compound NameCID 158910034
PubChem CID158910034
Molecular FormulaC125H105F8Ir5N12S2-5
Molecular Weight2952.50 g/mol
Exact Mass2954.61
IUPAC Name—
SMILESCCc1cc2c3ccc[c-]c3c3ncc(-c4c(C)cccc4C)n3c2cc1CC(C)C.CCc1cc2c3ccc[c-]c3c3ncc(-c4c(C)cccc4C)n3c2s1.Cc1cc(F)cc(C)c1-c1cnc2c3[c-]cc(F)c(F)c3c3cc(CC(C)(C)C)sc3n12.Cc1nc2c(c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n32)n1CC(C)(C)C.FC(F)(F)c1c[c-]c2c(c1)c1ccccc1n1cc(Cc3ccccc3)nc21.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C29H29N2.C26H22F3N2S.C24H21F2N4.C23H14F3N2.C23H19N2S.5Ir/c1-6-21-15-25-23-12-7-8-13-24(23)29-30-17-27(28-19(4)10-9-11-20(28)5)31(29)26(25)16-22(21)14-18(2)3;1-13-8-15(27)9-14(2)21(13)20-12-30-24-17-6-7-19(28)23(29)22(17)18-10-16(11-26(3,4)5)32-25(18)31(20)24;1-14-28-23-21(29(14)13-24(2,3)4)15-8-5-6-9-16(15)22-27-12-19(30(22)23)20-17(25)10-7-11-18(20)26;24-23(25,26)16-10-11-19-20(13-16)18-8-4-5-9-21(18)28-14-17(27-22(19)28)12-15-6-2-1-3-7-15;1-4-16-12-19-17-10-5-6-11-18(17)22-24-13-20(25(22)23(19)26-16)21-14(2)8-7-9-15(21)3;;;;;/h7-12,15-18H,6,14H2,1-5H3;7-10,12H,11H2,1-5H3;5-8,10-12H,13H2,1-4H3;1-10,13-14H,12H2;5-10,12-13H,4H2,1-3H3;;;;;/q5*-1;;;;;
InChIKeyOSUKSWASUWKVJT-UHFFFAOYSA-N
XLogP33.60
TPSA104.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002952.50
LogP ≤ 533.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 158910034?
The IUPAC name of CID 158910034 (CID 158910034) is not available.
What is the SMILES notation for CID 158910034?
The canonical SMILES for CID 158910034 is CCc1cc2c3ccc[c-]c3c3ncc(-c4c(C)cccc4C)n3c2cc1CC(C)C.CCc1cc2c3ccc[c-]c3c3ncc(-c4c(C)cccc4C)n3c2s1.Cc1cc(F)cc(C)c1-c1cnc2c3[c-]cc(F)c(F)c3c3cc(CC(C)(C)C)sc3n12.Cc1nc2c(c3ccc[c-]c3c3ncc(-c4c(F)cccc4F)n32)n1CC(C)(C)C.FC(F)(F)c1c[c-]c2c(c1)c1ccccc1n1cc(Cc3ccccc3)nc21.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158910034?
The InChIKey is OSUKSWASUWKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2.C26H22F3N2S.C24H21F2N4.C23H14F3N2.C23H19N2S.5Ir/c1-6-21-15-25-23-12-7-8-13-24(23)29-30-17-27(28-19(4)10-9-11-20(28)5)31(29)26(25)16-22(21)14-18(2)3;1-13-8-15(27)9-14(2)21(13)20-12-30-24-17-6-7-19(28)23(29)22(17)18-10-16(11-26(3,4)5)32-25(18)31(20)24;1-14-28-23-21(29(14)13-24(2,3)4)15-8-5-6-9-16(15)22-27-12-19(30(22)23)20-17(25)10-7-11-18(20)26;24-23(25,26)16-10-11-19-20(13-16)18-8-4-5-9-21(18)28-14-17(27-22(19)28)12-15-6-2-1-3-7-15;1-4-16-12-19-17-10-5-6-11-18(17)22-24-13-20(25(22)23(19)26-16)21-14(2)8-7-9-15(21)3;;;;;/h7-12,15-18H,6,14H2,1-5H3;7-10,12H,11H2,1-5H3;5-8,10-12H,13H2,1-4H3;1-10,13-14H,12H2;5-10,12-13H,4H2,1-3H3;;;;;/q5*-1;;;;;.
What are the key properties of CID 158910034?
CID 158910034 has a molecular weight of 2952.50 g/mol, XLogP of 33.60, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158910034 is sourced from PubChem (CID 158910034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).