CID 163644322

C352H350F5Ir8N25O8Si8-16 — CID 163644322

IUPAC—
SMILESCC(C)C(C)c1ccnc(-c2[c-]ccc3c2oc2ncc(-c4ccccc4)cc23)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1ccnc(-c2[c-]ccc3c2oc2nc(-c4ccccc4F)ccc23)c1.Cc1c(F)cc(-c2ccc3c(n2)oc2c(-c4cc(C(C)(C)C)ccn4)[c-]ccc23)cc1F.Cc1cc(-c2ccccc2)c2c(n1)oc1c(-c3cc(C(C)C4CCCCC4)ccn3)[c-]ncc12.Cc1ccc2c(n1)oc1c(-c3cc(CC4CCCC4)ccn3)[c-]cc(-c3ccccc3)c12.Cc1ccnc(-c2[c-]ccc3c2oc2nc(-c4cccc(F)c4)ccc23)c1.Fc1ccc(-c2ccc3c(n2)oc2c(-c4ccccn4)[c-]ccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccc(-c4ccccc4)nc32)c1-c1cc(CC2CCCCC2)ccn1
InChIInChI=1S/C30H28N3O.2C29H25N2O.C27H21F2N2O.C27H23N2O.C25H18FN2O.C23H14FN2O.C22H12FN2O.4C18H24NSi.4C17H22NSi.8Ir/c1-19-15-24(22-11-7-4-8-12-22)28-26-18-31-17-25(29(26)34-30(28)33-19)27-16-23(13-14-32-27)20(2)21-9-5-3-6-10-21;1-19-11-12-25-27-23(22-9-3-2-4-10-22)13-14-24(28(27)32-29(25)31-19)26-18-21(15-16-30-26)17-20-7-5-6-8-20;1-3-8-20(9-4-1)18-21-16-17-30-26(19-21)23-12-7-13-24-28-27(32-29(23)24)15-14-25(31-28)22-10-5-2-6-11-22;1-15-21(28)12-16(13-22(15)29)23-9-8-19-18-6-5-7-20(25(18)32-26(19)31-23)24-14-17(10-11-30-24)27(2,3)4;1-17(2)18(3)20-12-13-28-25(15-20)23-11-7-10-22-24-14-21(19-8-5-4-6-9-19)16-29-27(24)30-26(22)23;1-15(2)16-12-13-27-23(14-16)20-8-5-7-17-18-10-11-22(28-25(18)29-24(17)20)19-6-3-4-9-21(19)26;1-14-10-11-25-21(12-14)19-7-3-6-17-18-8-9-20(26-23(18)27-22(17)19)15-4-2-5-16(24)13-15;23-15-9-7-14(8-10-15)19-12-11-17-16-4-3-5-18(20-6-1-2-13-24-20)21(16)26-22(17)25-19;4*1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;4*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;;;;;;;;/h4,7-8,11-16,18,20-21H,3,5-6,9-10H2,1-2H3;2-4,9-13,15-16,18,20H,5-8,17H2,1H3;2,5-7,10-11,13-17,19-20H,1,3-4,8-9,18H2;5-6,8-14H,1-4H3;4-10,12-18H,1-3H3;3-7,9-15H,1-2H3;2-6,8-13H,1H3;1-4,6-13H;4*6-9,12-14H,11H2,1-5H3;4*6-9,11-13H,1-5H3;;;;;;;;/q16*-1;;;;;;;;
InChIKeyMHDUUVHRKBRJPU-UHFFFAOYSA-N
MW6916.25 g/mol
LogP90.14
Rot. Bonds53

About CID 163644322

CID 163644322 (PubChem CID 163644322) has the molecular formula C352H350F5Ir8N25O8Si8-16 and a molecular weight of 6916.25 g/mol.

Molecular Properties

Compound NameCID 163644322
PubChem CID163644322
Molecular FormulaC352H350F5Ir8N25O8Si8-16
Molecular Weight6916.25 g/mol
Exact Mass6917.29
IUPAC Name—
SMILESCC(C)C(C)c1ccnc(-c2[c-]ccc3c2oc2ncc(-c4ccccc4)cc23)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1ccnc(-c2[c-]ccc3c2oc2nc(-c4ccccc4F)ccc23)c1.Cc1c(F)cc(-c2ccc3c(n2)oc2c(-c4cc(C(C)(C)C)ccn4)[c-]ccc23)cc1F.Cc1cc(-c2ccccc2)c2c(n1)oc1c(-c3cc(C(C)C4CCCCC4)ccn3)[c-]ncc12.Cc1ccc2c(n1)oc1c(-c3cc(CC4CCCC4)ccn3)[c-]cc(-c3ccccc3)c12.Cc1ccnc(-c2[c-]ccc3c2oc2nc(-c4cccc(F)c4)ccc23)c1.Fc1ccc(-c2ccc3c(n2)oc2c(-c4ccccn4)[c-]ccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccc(-c4ccccc4)nc32)c1-c1cc(CC2CCCCC2)ccn1
InChIInChI=1S/C30H28N3O.2C29H25N2O.C27H21F2N2O.C27H23N2O.C25H18FN2O.C23H14FN2O.C22H12FN2O.4C18H24NSi.4C17H22NSi.8Ir/c1-19-15-24(22-11-7-4-8-12-22)28-26-18-31-17-25(29(26)34-30(28)33-19)27-16-23(13-14-32-27)20(2)21-9-5-3-6-10-21;1-19-11-12-25-27-23(22-9-3-2-4-10-22)13-14-24(28(27)32-29(25)31-19)26-18-21(15-16-30-26)17-20-7-5-6-8-20;1-3-8-20(9-4-1)18-21-16-17-30-26(19-21)23-12-7-13-24-28-27(32-29(23)24)15-14-25(31-28)22-10-5-2-6-11-22;1-15-21(28)12-16(13-22(15)29)23-9-8-19-18-6-5-7-20(25(18)32-26(19)31-23)24-14-17(10-11-30-24)27(2,3)4;1-17(2)18(3)20-12-13-28-25(15-20)23-11-7-10-22-24-14-21(19-8-5-4-6-9-19)16-29-27(24)30-26(22)23;1-15(2)16-12-13-27-23(14-16)20-8-5-7-17-18-10-11-22(28-25(18)29-24(17)20)19-6-3-4-9-21(19)26;1-14-10-11-25-21(12-14)19-7-3-6-17-18-8-9-20(26-23(18)27-22(17)19)15-4-2-5-16(24)13-15;23-15-9-7-14(8-10-15)19-12-11-17-16-4-3-5-18(20-6-1-2-13-24-20)21(16)26-22(17)25-19;4*1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;4*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;;;;;;;;/h4,7-8,11-16,18,20-21H,3,5-6,9-10H2,1-2H3;2-4,9-13,15-16,18,20H,5-8,17H2,1H3;2,5-7,10-11,13-17,19-20H,1,3-4,8-9,18H2;5-6,8-14H,1-4H3;4-10,12-18H,1-3H3;3-7,9-15H,1-2H3;2-6,8-13H,1H3;1-4,6-13H;4*6-9,12-14H,11H2,1-5H3;4*6-9,11-13H,1-5H3;;;;;;;;/q16*-1;;;;;;;;
InChIKeyMHDUUVHRKBRJPU-UHFFFAOYSA-N
XLogP90.14
TPSA427.37 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds53
Heavy Atoms406
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006916.25
LogP ≤ 590.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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Frequently Asked Questions

What is the IUPAC name of CID 163644322?
The IUPAC name of CID 163644322 (CID 163644322) is not available.
What is the SMILES notation for CID 163644322?
The canonical SMILES for CID 163644322 is CC(C)C(C)c1ccnc(-c2[c-]ccc3c2oc2ncc(-c4ccccc4)cc23)c1.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1ccnc(-c2[c-]ccc3c2oc2nc(-c4ccccc4F)ccc23)c1.Cc1c(F)cc(-c2ccc3c(n2)oc2c(-c4cc(C(C)(C)C)ccn4)[c-]ccc23)cc1F.Cc1cc(-c2ccccc2)c2c(n1)oc1c(-c3cc(C(C)C4CCCCC4)ccn3)[c-]ncc12.Cc1ccc2c(n1)oc1c(-c3cc(CC4CCCC4)ccn3)[c-]cc(-c3ccccc3)c12.Cc1ccnc(-c2[c-]ccc3c2oc2nc(-c4cccc(F)c4)ccc23)c1.Fc1ccc(-c2ccc3c(n2)oc2c(-c4ccccn4)[c-]ccc23)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccc(-c4ccccc4)nc32)c1-c1cc(CC2CCCCC2)ccn1.
What is the InChIKey of CID 163644322?
The InChIKey is MHDUUVHRKBRJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N3O.2C29H25N2O.C27H21F2N2O.C27H23N2O.C25H18FN2O.C23H14FN2O.C22H12FN2O.4C18H24NSi.4C17H22NSi.8Ir/c1-19-15-24(22-11-7-4-8-12-22)28-26-18-31-17-25(29(26)34-30(28)33-19)27-16-23(13-14-32-27)20(2)21-9-5-3-6-10-21;1-19-11-12-25-27-23(22-9-3-2-4-10-22)13-14-24(28(27)32-29(25)31-19)26-18-21(15-16-30-26)17-20-7-5-6-8-20;1-3-8-20(9-4-1)18-21-16-17-30-26(19-21)23-12-7-13-24-28-27(32-29(23)24)15-14-25(31-28)22-10-5-2-6-11-22;1-15-21(28)12-16(13-22(15)29)23-9-8-19-18-6-5-7-20(25(18)32-26(19)31-23)24-14-17(10-11-30-24)27(2,3)4;1-17(2)18(3)20-12-13-28-25(15-20)23-11-7-10-22-24-14-21(19-8-5-4-6-9-19)16-29-27(24)30-26(22)23;1-15(2)16-12-13-27-23(14-16)20-8-5-7-17-18-10-11-22(28-25(18)29-24(17)20)19-6-3-4-9-21(19)26;1-14-10-11-25-21(12-14)19-7-3-6-17-18-8-9-20(26-23(18)27-22(17)19)15-4-2-5-16(24)13-15;23-15-9-7-14(8-10-15)19-12-11-17-16-4-3-5-18(20-6-1-2-13-24-20)21(16)26-22(17)25-19;4*1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;4*1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;;;;;;;;/h4,7-8,11-16,18,20-21H,3,5-6,9-10H2,1-2H3;2-4,9-13,15-16,18,20H,5-8,17H2,1H3;2,5-7,10-11,13-17,19-20H,1,3-4,8-9,18H2;5-6,8-14H,1-4H3;4-10,12-18H,1-3H3;3-7,9-15H,1-2H3;2-6,8-13H,1H3;1-4,6-13H;4*6-9,12-14H,11H2,1-5H3;4*6-9,11-13H,1-5H3;;;;;;;;/q16*-1;;;;;;;;.
What are the key properties of CID 163644322?
CID 163644322 has a molecular weight of 6916.25 g/mol, XLogP of 90.14, 53 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163644322 is sourced from PubChem (CID 163644322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).