CID 161163738

C236H136F3Ir8N29O2S9-8 — CID 161163738

IUPAC—
SMILESCCn1c2ccccc2c2cc(-n3n[c-]c4c3c3ccccc3c3ccnn43)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.Cc1cnc2c3[c-]onc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)sc3n12.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccnn3c12.[c-]1sc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c1c1nccn1c1ccsc21.[c-]1sc(-n2c3ccccc3c3ccccc32)c2c3ccccc3c3ccnn3c12
InChIInChI=1S/C41H24N5OS.C31H18N3S.C30H15F3N3S2.C29H17N4OS.C29H16N3S2.C26H18N5.2C25H14N3S.8Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;1-2-6-22(7-3-1)33-27-9-5-4-8-23(27)25-18-21(11-13-28(25)33)20-10-12-24-26(19-20)31-30(15-17-35-31)34-29(24)14-16-32-34;31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;1-17-15-30-28-23-16-34-31-27(23)22-14-26(35-29(22)32(17)28)18-10-12-19(13-11-18)33-24-8-4-2-6-20(24)21-7-3-5-9-25(21)33;1-3-10-23-20(8-1)21-9-2-4-11-24(21)32(23)19-7-5-6-18(16-19)27-26-22(17-34-27)29-30-13-14-31(29)25-12-15-33-28(25)26;1-2-29-22-10-6-5-8-19(22)21-15-17(11-12-23(21)29)30-26-20-9-4-3-7-18(20)24-13-14-27-31(24)25(26)16-28-30;1-3-7-21-17(5-1)18-6-2-4-8-22(18)27(21)16-9-10-19-20(15-16)25-24(12-14-29-25)28-23(19)11-13-26-28;1-2-10-19-18(9-1)22-13-14-26-28(22)23-15-29-25(24(19)23)27-20-11-5-3-7-16(20)17-8-4-6-12-21(17)27;;;;;;;;/h2-18,20-23H,1H3;1-14,16-19H;1-10,12-16H;2-15H,1H3;1-16H;3-15H,2H2,1H3;1-11,13-15H;1-14H;;;;;;;;/q8*-1;;;;;;;;
InChIKeyJCIWPKONRGLYME-UHFFFAOYSA-N
MW5293.22 g/mol
LogP63.23
Rot. Bonds15

About CID 161163738

CID 161163738 (PubChem CID 161163738) has the molecular formula C236H136F3Ir8N29O2S9-8 and a molecular weight of 5293.22 g/mol.

Molecular Properties

Compound NameCID 161163738
PubChem CID161163738
Molecular FormulaC236H136F3Ir8N29O2S9-8
Molecular Weight5293.22 g/mol
Exact Mass5295.59
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-n3n[c-]c4c3c3ccccc3c3ccnn43)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.Cc1cnc2c3[c-]onc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)sc3n12.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccnn3c12.[c-]1sc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c1c1nccn1c1ccsc21.[c-]1sc(-n2c3ccccc3c3ccccc32)c2c3ccccc3c3ccnn3c12
InChIInChI=1S/C41H24N5OS.C31H18N3S.C30H15F3N3S2.C29H17N4OS.C29H16N3S2.C26H18N5.2C25H14N3S.8Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;1-2-6-22(7-3-1)33-27-9-5-4-8-23(27)25-18-21(11-13-28(25)33)20-10-12-24-26(19-20)31-30(15-17-35-31)34-29(24)14-16-32-34;31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;1-17-15-30-28-23-16-34-31-27(23)22-14-26(35-29(22)32(17)28)18-10-12-19(13-11-18)33-24-8-4-2-6-20(24)21-7-3-5-9-25(21)33;1-3-10-23-20(8-1)21-9-2-4-11-24(21)32(23)19-7-5-6-18(16-19)27-26-22(17-34-27)29-30-13-14-31(29)25-12-15-33-28(25)26;1-2-29-22-10-6-5-8-19(22)21-15-17(11-12-23(21)29)30-26-20-9-4-3-7-18(20)24-13-14-27-31(24)25(26)16-28-30;1-3-7-21-17(5-1)18-6-2-4-8-22(18)27(21)16-9-10-19-20(15-16)25-24(12-14-29-25)28-23(19)11-13-26-28;1-2-10-19-18(9-1)22-13-14-26-28(22)23-15-29-25(24(19)23)27-20-11-5-3-7-16(20)17-8-4-6-12-21(17)27;;;;;;;;/h2-18,20-23H,1H3;1-14,16-19H;1-10,12-16H;2-15H,1H3;1-16H;3-15H,2H2,1H3;1-11,13-15H;1-14H;;;;;;;;/q8*-1;;;;;;;;
InChIKeyJCIWPKONRGLYME-UHFFFAOYSA-N
XLogP63.23
TPSA252.65 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds15
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005293.22
LogP ≤ 563.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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Frequently Asked Questions

What is the IUPAC name of CID 161163738?
The IUPAC name of CID 161163738 (CID 161163738) is not available.
What is the SMILES notation for CID 161163738?
The canonical SMILES for CID 161163738 is CCn1c2ccccc2c2cc(-n3n[c-]c4c3c3ccccc3c3ccnn43)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.Cc1cnc2c3[c-]onc3c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)sc3n12.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12.[c-]1csc2c3cc(-n4c5ccccc5c5ccccc54)ccc3c3ccnn3c12.[c-]1sc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c1c1nccn1c1ccsc21.[c-]1sc(-n2c3ccccc3c3ccccc32)c2c3ccccc3c3ccnn3c12.
What is the InChIKey of CID 161163738?
The InChIKey is JCIWPKONRGLYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N5OS.C31H18N3S.C30H15F3N3S2.C29H17N4OS.C29H16N3S2.C26H18N5.2C25H14N3S.8Ir/c1-24-19-32-39(48-24)38-41(43-23-44(38)26-9-3-2-4-10-26)46-35(22-42-40(32)46)25-15-17-34-30(20-25)28-11-5-7-13-33(28)45(34)27-16-18-37-31(21-27)29-12-6-8-14-36(29)47-37;1-2-6-22(7-3-1)33-27-9-5-4-8-23(27)25-18-21(11-13-28(25)33)20-10-12-24-26(19-20)31-30(15-17-35-31)34-29(24)14-16-32-34;31-30(32,33)36-25-4-2-1-3-20(25)22-13-19(9-10-26(22)36)17-5-7-18(8-6-17)24-14-35-27-16-37-15-23(27)28-21(11-12-38-28)29(35)34-24;1-17-15-30-28-23-16-34-31-27(23)22-14-26(35-29(22)32(17)28)18-10-12-19(13-11-18)33-24-8-4-2-6-20(24)21-7-3-5-9-25(21)33;1-3-10-23-20(8-1)21-9-2-4-11-24(21)32(23)19-7-5-6-18(16-19)27-26-22(17-34-27)29-30-13-14-31(29)25-12-15-33-28(25)26;1-2-29-22-10-6-5-8-19(22)21-15-17(11-12-23(21)29)30-26-20-9-4-3-7-18(20)24-13-14-27-31(24)25(26)16-28-30;1-3-7-21-17(5-1)18-6-2-4-8-22(18)27(21)16-9-10-19-20(15-16)25-24(12-14-29-25)28-23(19)11-13-26-28;1-2-10-19-18(9-1)22-13-14-26-28(22)23-15-29-25(24(19)23)27-20-11-5-3-7-16(20)17-8-4-6-12-21(17)27;;;;;;;;/h2-18,20-23H,1H3;1-14,16-19H;1-10,12-16H;2-15H,1H3;1-16H;3-15H,2H2,1H3;1-11,13-15H;1-14H;;;;;;;;/q8*-1;;;;;;;;.
What are the key properties of CID 161163738?
CID 161163738 has a molecular weight of 5293.22 g/mol, XLogP of 63.23, 15 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161163738 is sourced from PubChem (CID 161163738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).