CID 159601690

C195H218F6Ir5N13O8-3 — CID 159601690

IUPAC—
SMILESCC(C(=O)C1CCCCC1)=C(O)C1CCCCC1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(CC(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CCC(F)(F)F)cccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir]
InChIInChI=1S/2C27H27N2.C22H21F3N.C22H24N.C20H17F3N.C17H15N3O.C16H13N3O.C16H26O2.C15H24O2.C13H24O2.5Ir/c2*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-14-9-15(2)11-18(10-14)20-19-6-5-16(12-17(19)7-8-26-20)13-21(3,4)22(23,24)25;1-15-11-16(2)13-18(12-15)20-10-9-19-17(14-22(3,4)5)7-6-8-21(19)23-20;1-13-10-14(2)12-16(11-13)18-7-6-17-15(8-9-20(21,22)23)4-3-5-19(17)24-18;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;1-2-18-10-17-19(11-18)14-8-5-7-13-12-6-3-4-9-15(12)20-16(13)14;1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h2*5-13,15-20H,1-4H3;5-10,12H,13H2,1-4H3;6-12H,14H2,1-5H3;3-7,10-11H,8-9H2,1-2H3;3-7,9-12H,1-2H3;3-7,9-11H,2H2,1H3;13-14,17H,2-11H2,1H3;11-13,16H,1-10H2;9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;2*-2;;;;;;;2*+3/i;;;;;1D3,12D;1D3;;;;;;;;
InChIKeyASOIKAIARRJMCR-YKIAMJMRSA-N
MW3954.09 g/mol
LogP52.81
Rot. Bonds37

About CID 159601690

CID 159601690 (PubChem CID 159601690) has the molecular formula C195H218F6Ir5N13O8-3 and a molecular weight of 3954.09 g/mol.

Molecular Properties

Compound NameCID 159601690
PubChem CID159601690
Molecular FormulaC195H218F6Ir5N13O8-3
Molecular Weight3954.09 g/mol
Exact Mass3955.56
IUPAC Name—
SMILESCC(C(=O)C1CCCCC1)=C(O)C1CCCCC1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(CC(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CCC(F)(F)F)cccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir]
InChIInChI=1S/2C27H27N2.C22H21F3N.C22H24N.C20H17F3N.C17H15N3O.C16H13N3O.C16H26O2.C15H24O2.C13H24O2.5Ir/c2*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-14-9-15(2)11-18(10-14)20-19-6-5-16(12-17(19)7-8-26-20)13-21(3,4)22(23,24)25;1-15-11-16(2)13-18(12-15)20-10-9-19-17(14-22(3,4)5)7-6-8-21(19)23-20;1-13-10-14(2)12-16(11-13)18-7-6-17-15(8-9-20(21,22)23)4-3-5-19(17)24-18;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;1-2-18-10-17-19(11-18)14-8-5-7-13-12-6-3-4-9-15(12)20-16(13)14;1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h2*5-13,15-20H,1-4H3;5-10,12H,13H2,1-4H3;6-12H,14H2,1-5H3;3-7,10-11H,8-9H2,1-2H3;3-7,9-12H,1-2H3;3-7,9-11H,2H2,1H3;13-14,17H,2-11H2,1H3;11-13,16H,1-10H2;9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;2*-2;;;;;;;2*+3/i;;;;;1D3,12D;1D3;;;;;;;;
InChIKeyASOIKAIARRJMCR-YKIAMJMRSA-N
XLogP52.81
TPSA250.17 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003954.09
LogP ≤ 552.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159601690?
The IUPAC name of CID 159601690 (CID 159601690) is not available.
What is the SMILES notation for CID 159601690?
The canonical SMILES for CID 159601690 is CC(C(=O)C1CCCCC1)=C(O)C1CCCCC1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(CC(C)(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CCC(F)(F)F)cccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].
What is the InChIKey of CID 159601690?
The InChIKey is ASOIKAIARRJMCR-YKIAMJMRSA-N. The full InChI is InChI=1S/2C27H27N2.C22H21F3N.C22H24N.C20H17F3N.C17H15N3O.C16H13N3O.C16H26O2.C15H24O2.C13H24O2.5Ir/c2*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-14-9-15(2)11-18(10-14)20-19-6-5-16(12-17(19)7-8-26-20)13-21(3,4)22(23,24)25;1-15-11-16(2)13-18(12-15)20-10-9-19-17(14-22(3,4)5)7-6-8-21(19)23-20;1-13-10-14(2)12-16(11-13)18-7-6-17-15(8-9-20(21,22)23)4-3-5-19(17)24-18;1-12(2)19-10-18-20(11-19)15-8-5-7-14-13-6-3-4-9-16(13)21-17(14)15;1-2-18-10-17-19(11-18)14-8-5-7-13-12-6-3-4-9-15(12)20-16(13)14;1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h2*5-13,15-20H,1-4H3;5-10,12H,13H2,1-4H3;6-12H,14H2,1-5H3;3-7,10-11H,8-9H2,1-2H3;3-7,9-12H,1-2H3;3-7,9-11H,2H2,1H3;13-14,17H,2-11H2,1H3;11-13,16H,1-10H2;9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;2*-2;;;;;;;2*+3/i;;;;;1D3,12D;1D3;;;;;;;;.
What are the key properties of CID 159601690?
CID 159601690 has a molecular weight of 3954.09 g/mol, XLogP of 52.81, 37 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159601690 is sourced from PubChem (CID 159601690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).