CID 162050023

C416H293F3Ir9N28O6S5-14 — CID 162050023

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccn[n-]2)nc1.CC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC1(C)c2ccc(-c3cccnc3)cc2-c2cc[c-]c(-c3ccccn3)c21.CCCCCCc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.CN1[CH-]N(c2[c-]cc(-c3cccnc3)cc2)c2ccccc21.Cc1ccc(-c2c[c-]c(N3C=CN(C(C)C)[CH-]3)cc2)cc1C.Cc1ccc(-c2ccnc(-c3ccn[n-]3)c2)cc1C.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c5c(cccc5c23)C=CC4)c1.Cc1cnc(-c2[c-]ccc3c2oc2c4cc5ccccc5cc4ccc32)cc1C.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)sc1c3cc4cc5ccccc5cc4cc3ccc21.[c-]1cc2c(cc1-c1ccccn1)sc1c3cc4ccccc4cc3ccc21.[c-]1cc2oc3c4c5c6c(cccc6c3c2cc1-c1ccccn1)CC=C5CC=C4.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1ccc2oc3cc4cc5ccccc5cc4cc3c2c1-c1ccccn1.[c-]1ccc2sc3cc4cc5cc6ccccc6cc5cc4cc3c2c1-c1ccccn1
InChIInChI=1S/C29H16NO.2C29H16NS.C28H20NS.C27H16NO.C27H18NO.C25H19N2.C25H16NO.C25H14NO.C25H14NS.C23H22NS.C20H22N2.C20H16NO.C19H12F3N2.C19H15N3.C18H13N2.C16H14N3.C12H14N3.9Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-2-7-19-13-21-15-23-17-28-25(16-22(23)14-20(21)12-18(19)6-1)29-24(8-5-10-27(29)31-28)26-9-3-4-11-30-26;1-2-6-19-14-23-16-26-20(15-22(23)13-18(19)5-1)8-11-25-24-10-9-21(17-28(24)31-29(25)26)27-7-3-4-12-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-2-14-28-22(9-1)18-12-13-23-21(15-18)26-19-7-3-5-16-10-11-17-6-4-8-20(27(26)29-23)25(17)24(16)19;1-16-12-25(28-15-17(16)2)23-9-5-8-21-22-11-10-20-13-18-6-3-4-7-19(18)14-24(20)27(22)29-26(21)23;1-25(2)22-12-11-17(18-7-6-13-26-16-18)15-21(22)19-8-5-9-20(24(19)25)23-10-3-4-14-27-23;1-15-11-12-26-21(13-15)18-8-4-10-20-24-19-9-3-6-16-5-2-7-17(23(16)19)14-22(24)27-25(18)20;1-2-7-17-13-19-15-24-21(14-18(19)12-16(17)6-1)25-20(8-5-10-23(25)27-24)22-9-3-4-11-26-22;1-2-6-17-14-22-18(13-16(17)5-1)8-11-21-20-10-9-19(15-24(20)27-25(21)22)23-7-3-4-12-26-23;1-2-3-4-5-9-17-13-14-22-20(16-17)18-10-8-11-19(23(18)25-22)21-12-6-7-15-24-21;1-15(2)21-11-12-22(14-21)20-9-7-18(8-10-20)19-6-5-16(3)17(4)13-19;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-21-14-22(19-7-3-2-6-18(19)21)17-10-8-15(9-11-17)16-5-4-12-20-13-16;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;1-11-3-4-13(9-12(11)2)14-5-7-17-16(10-14)15-6-8-18-19-15;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;;;;;;;;;/h1-11,13-17H;1-7,9-17H;1-8,10-17H;3-7,9-17H,1-2H3;1-5,7-9,11,13-15H,6,10H2;3-8,10-15H,1-2H3;3-8,10-16H,1-2H3;2-6,9-14H,7H2,1H3;1-7,9-15H;1-8,10-15H;6-8,10,12-16H,2-5,9H2,1H3;5-9,11-15H,1-4H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;2-10,12-14H,1H3;2-8,10-12H,1H3;3-10H,1-2H3;4-8H,1-3H3;;;;;;;;;/q11*-1;-2;2*-1;-2;3*-1;;;;;;;;2*+3
InChIKeyVPMNLCAMOMNLRX-UHFFFAOYSA-N
MW7727.39 g/mol
LogP110.64
Rot. Bonds31

About CID 162050023

CID 162050023 (PubChem CID 162050023) has the molecular formula C416H293F3Ir9N28O6S5-14 and a molecular weight of 7727.39 g/mol.

Molecular Properties

Compound NameCID 162050023
PubChem CID162050023
Molecular FormulaC416H293F3Ir9N28O6S5-14
Molecular Weight7727.39 g/mol
Exact Mass7728.88
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccn[n-]2)nc1.CC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC1(C)c2ccc(-c3cccnc3)cc2-c2cc[c-]c(-c3ccccn3)c21.CCCCCCc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.CN1[CH-]N(c2[c-]cc(-c3cccnc3)cc2)c2ccccc21.Cc1ccc(-c2c[c-]c(N3C=CN(C(C)C)[CH-]3)cc2)cc1C.Cc1ccc(-c2ccnc(-c3ccn[n-]3)c2)cc1C.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c5c(cccc5c23)C=CC4)c1.Cc1cnc(-c2[c-]ccc3c2oc2c4cc5ccccc5cc4ccc32)cc1C.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)sc1c3cc4cc5ccccc5cc4cc3ccc21.[c-]1cc2c(cc1-c1ccccn1)sc1c3cc4ccccc4cc3ccc21.[c-]1cc2oc3c4c5c6c(cccc6c3c2cc1-c1ccccn1)CC=C5CC=C4.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1ccc2oc3cc4cc5ccccc5cc4cc3c2c1-c1ccccn1.[c-]1ccc2sc3cc4cc5cc6ccccc6cc5cc4cc3c2c1-c1ccccn1
InChIInChI=1S/C29H16NO.2C29H16NS.C28H20NS.C27H16NO.C27H18NO.C25H19N2.C25H16NO.C25H14NO.C25H14NS.C23H22NS.C20H22N2.C20H16NO.C19H12F3N2.C19H15N3.C18H13N2.C16H14N3.C12H14N3.9Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-2-7-19-13-21-15-23-17-28-25(16-22(23)14-20(21)12-18(19)6-1)29-24(8-5-10-27(29)31-28)26-9-3-4-11-30-26;1-2-6-19-14-23-16-26-20(15-22(23)13-18(19)5-1)8-11-25-24-10-9-21(17-28(24)31-29(25)26)27-7-3-4-12-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-2-14-28-22(9-1)18-12-13-23-21(15-18)26-19-7-3-5-16-10-11-17-6-4-8-20(27(26)29-23)25(17)24(16)19;1-16-12-25(28-15-17(16)2)23-9-5-8-21-22-11-10-20-13-18-6-3-4-7-19(18)14-24(20)27(22)29-26(21)23;1-25(2)22-12-11-17(18-7-6-13-26-16-18)15-21(22)19-8-5-9-20(24(19)25)23-10-3-4-14-27-23;1-15-11-12-26-21(13-15)18-8-4-10-20-24-19-9-3-6-16-5-2-7-17(23(16)19)14-22(24)27-25(18)20;1-2-7-17-13-19-15-24-21(14-18(19)12-16(17)6-1)25-20(8-5-10-23(25)27-24)22-9-3-4-11-26-22;1-2-6-17-14-22-18(13-16(17)5-1)8-11-21-20-10-9-19(15-24(20)27-25(21)22)23-7-3-4-12-26-23;1-2-3-4-5-9-17-13-14-22-20(16-17)18-10-8-11-19(23(18)25-22)21-12-6-7-15-24-21;1-15(2)21-11-12-22(14-21)20-9-7-18(8-10-20)19-6-5-16(3)17(4)13-19;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-21-14-22(19-7-3-2-6-18(19)21)17-10-8-15(9-11-17)16-5-4-12-20-13-16;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;1-11-3-4-13(9-12(11)2)14-5-7-17-16(10-14)15-6-8-18-19-15;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;;;;;;;;;/h1-11,13-17H;1-7,9-17H;1-8,10-17H;3-7,9-17H,1-2H3;1-5,7-9,11,13-15H,6,10H2;3-8,10-15H,1-2H3;3-8,10-16H,1-2H3;2-6,9-14H,7H2,1H3;1-7,9-15H;1-8,10-15H;6-8,10,12-16H,2-5,9H2,1H3;5-9,11-15H,1-4H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;2-10,12-14H,1H3;2-8,10-12H,1H3;3-10H,1-2H3;4-8H,1-3H3;;;;;;;;;/q11*-1;-2;2*-1;-2;3*-1;;;;;;;;2*+3
InChIKeyVPMNLCAMOMNLRX-UHFFFAOYSA-N
XLogP110.64
TPSA387.66 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms467
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007727.39
LogP ≤ 5110.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

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Frequently Asked Questions

What is the IUPAC name of CID 162050023?
The IUPAC name of CID 162050023 (CID 162050023) is not available.
What is the SMILES notation for CID 162050023?
The canonical SMILES for CID 162050023 is CC(C)(C)c1ccc(-c2ccn[n-]2)nc1.CC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC1(C)c2ccc(-c3cccnc3)cc2-c2cc[c-]c(-c3ccccn3)c21.CCCCCCc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.CN1[CH-]N(c2[c-]cc(-c3cccnc3)cc2)c2ccccc21.Cc1ccc(-c2c[c-]c(N3C=CN(C(C)C)[CH-]3)cc2)cc1C.Cc1ccc(-c2ccnc(-c3ccn[n-]3)c2)cc1C.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c5c(cccc5c23)C=CC4)c1.Cc1cnc(-c2[c-]ccc3c2oc2c4cc5ccccc5cc4ccc32)cc1C.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)sc1c3cc4cc5ccccc5cc4cc3ccc21.[c-]1cc2c(cc1-c1ccccn1)sc1c3cc4ccccc4cc3ccc21.[c-]1cc2oc3c4c5c6c(cccc6c3c2cc1-c1ccccn1)CC=C5CC=C4.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1ccc2oc3cc4cc5ccccc5cc4cc3c2c1-c1ccccn1.[c-]1ccc2sc3cc4cc5cc6ccccc6cc5cc4cc3c2c1-c1ccccn1.
What is the InChIKey of CID 162050023?
The InChIKey is VPMNLCAMOMNLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16NO.2C29H16NS.C28H20NS.C27H16NO.C27H18NO.C25H19N2.C25H16NO.C25H14NO.C25H14NS.C23H22NS.C20H22N2.C20H16NO.C19H12F3N2.C19H15N3.C18H13N2.C16H14N3.C12H14N3.9Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-2-7-19-13-21-15-23-17-28-25(16-22(23)14-20(21)12-18(19)6-1)29-24(8-5-10-27(29)31-28)26-9-3-4-11-30-26;1-2-6-19-14-23-16-26-20(15-22(23)13-18(19)5-1)8-11-25-24-10-9-21(17-28(24)31-29(25)26)27-7-3-4-12-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-2-14-28-22(9-1)18-12-13-23-21(15-18)26-19-7-3-5-16-10-11-17-6-4-8-20(27(26)29-23)25(17)24(16)19;1-16-12-25(28-15-17(16)2)23-9-5-8-21-22-11-10-20-13-18-6-3-4-7-19(18)14-24(20)27(22)29-26(21)23;1-25(2)22-12-11-17(18-7-6-13-26-16-18)15-21(22)19-8-5-9-20(24(19)25)23-10-3-4-14-27-23;1-15-11-12-26-21(13-15)18-8-4-10-20-24-19-9-3-6-16-5-2-7-17(23(16)19)14-22(24)27-25(18)20;1-2-7-17-13-19-15-24-21(14-18(19)12-16(17)6-1)25-20(8-5-10-23(25)27-24)22-9-3-4-11-26-22;1-2-6-17-14-22-18(13-16(17)5-1)8-11-21-20-10-9-19(15-24(20)27-25(21)22)23-7-3-4-12-26-23;1-2-3-4-5-9-17-13-14-22-20(16-17)18-10-8-11-19(23(18)25-22)21-12-6-7-15-24-21;1-15(2)21-11-12-22(14-21)20-9-7-18(8-10-20)19-6-5-16(3)17(4)13-19;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;1-21-14-22(19-7-3-2-6-18(19)21)17-10-8-15(9-11-17)16-5-4-12-20-13-16;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;1-11-3-4-13(9-12(11)2)14-5-7-17-16(10-14)15-6-8-18-19-15;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;;;;;;;;;/h1-11,13-17H;1-7,9-17H;1-8,10-17H;3-7,9-17H,1-2H3;1-5,7-9,11,13-15H,6,10H2;3-8,10-15H,1-2H3;3-8,10-16H,1-2H3;2-6,9-14H,7H2,1H3;1-7,9-15H;1-8,10-15H;6-8,10,12-16H,2-5,9H2,1H3;5-9,11-15H,1-4H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;2-10,12-14H,1H3;2-8,10-12H,1H3;3-10H,1-2H3;4-8H,1-3H3;;;;;;;;;/q11*-1;-2;2*-1;-2;3*-1;;;;;;;;2*+3.
What are the key properties of CID 162050023?
CID 162050023 has a molecular weight of 7727.39 g/mol, XLogP of 110.64, 31 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162050023 is sourced from PubChem (CID 162050023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).