CID 158383484

C240H249F6Ir6N19O7-2 — CID 158383484

IUPAC—
SMILESCC(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.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.CN1C=CN(c2[c-]cccc2)[CH-]1.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=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/4C27H27N2.C22H21F3N.C20H17F3N.C18H16N2O.C17H15N3O.C17H14N2O.C15H24O2.C13H24O2.C10H10N2.6Ir/c4*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;1-13-10-14(2)12-16(11-13)18-7-6-17-15(8-9-20(21,22)23)4-3-5-19(17)24-18;1-13(2)19-10-11-20(12-19)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16;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;1-2-18-10-11-19(12-18)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h4*5-13,15-20H,1-4H3;5-10,12H,13H2,1-4H3;3-7,10-11H,8-9H2,1-2H3;3-7,9-13H,1-2H3;3-7,9-12H,1-2H3;3-7,9-12H,2H2,1H3;11-13,16H,1-10H2;9-11,14H,5-8H2,1-4H3;2-5,7-9H,1H3;;;;;;/q6*-1;3*-2;;;-2;;;4*+3/i;;;;;;1D3,13D;1D3,12D;1D3;;;;;;;;;
InChIKeyPRDVCGPVJFYQJB-UROABJAJSA-N
MW4790.12 g/mol
LogP63.72
Rot. Bonds46

About CID 158383484

CID 158383484 (PubChem CID 158383484) has the molecular formula C240H249F6Ir6N19O7-2 and a molecular weight of 4790.12 g/mol.

Molecular Properties

Compound NameCID 158383484
PubChem CID158383484
Molecular FormulaC240H249F6Ir6N19O7-2
Molecular Weight4790.12 g/mol
Exact Mass4791.81
IUPAC Name—
SMILESCC(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.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.CN1C=CN(c2[c-]cccc2)[CH-]1.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=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/4C27H27N2.C22H21F3N.C20H17F3N.C18H16N2O.C17H15N3O.C17H14N2O.C15H24O2.C13H24O2.C10H10N2.6Ir/c4*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;1-13-10-14(2)12-16(11-13)18-7-6-17-15(8-9-20(21,22)23)4-3-5-19(17)24-18;1-13(2)19-10-11-20(12-19)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16;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;1-2-18-10-11-19(12-18)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h4*5-13,15-20H,1-4H3;5-10,12H,13H2,1-4H3;3-7,10-11H,8-9H2,1-2H3;3-7,9-13H,1-2H3;3-7,9-12H,1-2H3;3-7,9-12H,2H2,1H3;11-13,16H,1-10H2;9-11,14H,5-8H2,1-4H3;2-5,7-9H,1H3;;;;;;/q6*-1;3*-2;;;-2;;;4*+3/i;;;;;;1D3,13D;1D3,12D;1D3;;;;;;;;;
InChIKeyPRDVCGPVJFYQJB-UROABJAJSA-N
XLogP63.72
TPSA249.36 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms278
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004790.12
LogP ≤ 563.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of CID 158383484?
The IUPAC name of CID 158383484 (CID 158383484) is not available.
What is the SMILES notation for CID 158383484?
The canonical SMILES for CID 158383484 is 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.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.CN1C=CN(c2[c-]cccc2)[CH-]1.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=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])C([2H])(C)N1C=NN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[2H]C([2H])([2H])CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[Ir].
What is the InChIKey of CID 158383484?
The InChIKey is PRDVCGPVJFYQJB-UROABJAJSA-N. The full InChI is InChI=1S/4C27H27N2.C22H21F3N.C20H17F3N.C18H16N2O.C17H15N3O.C17H14N2O.C15H24O2.C13H24O2.C10H10N2.6Ir/c4*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;1-13-10-14(2)12-16(11-13)18-7-6-17-15(8-9-20(21,22)23)4-3-5-19(17)24-18;1-13(2)19-10-11-20(12-19)16-8-5-7-15-14-6-3-4-9-17(14)21-18(15)16;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;1-2-18-10-11-19(12-18)15-8-5-7-14-13-6-3-4-9-16(13)20-17(14)15;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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;;/h4*5-13,15-20H,1-4H3;5-10,12H,13H2,1-4H3;3-7,10-11H,8-9H2,1-2H3;3-7,9-13H,1-2H3;3-7,9-12H,1-2H3;3-7,9-12H,2H2,1H3;11-13,16H,1-10H2;9-11,14H,5-8H2,1-4H3;2-5,7-9H,1H3;;;;;;/q6*-1;3*-2;;;-2;;;4*+3/i;;;;;;1D3,13D;1D3,12D;1D3;;;;;;;;;.
What are the key properties of CID 158383484?
CID 158383484 has a molecular weight of 4790.12 g/mol, XLogP of 63.72, 46 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158383484 is sourced from PubChem (CID 158383484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).