CID 159553704

C234H146F6Ir8N26O2S7-8 — CID 159553704

IUPAC—
SMILESCC(C)(c1ccc2c(c1)c1c(-c3ccccc3)o[c-]c1c1nccn21)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4n4ccnc54)n3)ccc21.CCn1c2ccccc2c2cc(-c3s[c-]c4c3c3ccccc3n3ccnc43)ccc21.CCn1c2ccccc2c2cc(Cc3ccc4c(c3)c3no[c-]c3c3nccn43)ccc21.FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1ccccc21.[c-]1sc(-n2c3ccccc3c3ccccc32)c2c1c1nccn1c1ccccc21
InChIInChI=1S/C34H24N3O.C32H21N4S.C32H20N3S.C29H16N3S2.C28H14F6N3S.C27H19N4O.C27H18N3S.C25H14N3S.8Ir/c1-34(2,37-29-14-8-6-12-24(29)25-13-7-9-15-30(25)37)23-16-17-28-26(20-23)31-27(33-35-18-19-36(28)33)21-38-32(31)22-10-4-3-5-11-22;1-2-35-27-12-5-3-8-21(27)23-18-20(14-15-29(23)35)25-10-7-11-26(34-25)31-30-22-9-4-6-13-28(22)36-17-16-33-32(36)24(30)19-37-31;1-2-8-23(9-3-1)35-29-13-7-4-10-24(29)27-19-21(14-15-30(27)35)18-22-20-34-28-12-6-5-11-25(28)31-26(16-17-36-31)32(34)33-22;1-5-11-23-18(7-1)19-8-2-6-12-24(19)32(23)26-14-13-25(34-26)28-27-20-9-3-4-10-22(20)31-16-15-30-29(31)21(27)17-33-28;29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;1-2-30-23-6-4-3-5-19(23)20-14-17(7-9-24(20)30)13-18-8-10-25-21(15-18)26-22(16-32-29-26)27-28-11-12-31(25)27;1-2-29-22-9-5-3-7-18(22)20-15-17(11-12-24(20)29)26-25-19-8-4-6-10-23(19)30-14-13-28-27(30)21(25)16-31-26;1-5-11-21-16(7-1)17-8-2-6-12-22(17)28(21)25-23-18-9-3-4-10-20(18)27-14-13-26-24(27)19(23)15-29-25;;;;;;;;/h3-20H,1-2H3;3-18H,2H2,1H3;1-15,17,19-20H,18H2;1-16H;1-12,14-15H;3-12,14-15H,2,13H2,1H3;3-15H,2H2,1H3;1-14H;;;;;;;;/q8*-1;;;;;;;;
InChIKeyDZIILEAVDITUSB-UHFFFAOYSA-N
MW5230.12 g/mol
LogP61.97
Rot. Bonds19

About CID 159553704

CID 159553704 (PubChem CID 159553704) has the molecular formula C234H146F6Ir8N26O2S7-8 and a molecular weight of 5230.12 g/mol.

Molecular Properties

Compound NameCID 159553704
PubChem CID159553704
Molecular FormulaC234H146F6Ir8N26O2S7-8
Molecular Weight5230.12 g/mol
Exact Mass5232.71
IUPAC Name—
SMILESCC(C)(c1ccc2c(c1)c1c(-c3ccccc3)o[c-]c1c1nccn21)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4n4ccnc54)n3)ccc21.CCn1c2ccccc2c2cc(-c3s[c-]c4c3c3ccccc3n3ccnc43)ccc21.CCn1c2ccccc2c2cc(Cc3ccc4c(c3)c3no[c-]c3c3nccn43)ccc21.FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1ccccc21.[c-]1sc(-n2c3ccccc3c3ccccc32)c2c1c1nccn1c1ccccc21
InChIInChI=1S/C34H24N3O.C32H21N4S.C32H20N3S.C29H16N3S2.C28H14F6N3S.C27H19N4O.C27H18N3S.C25H14N3S.8Ir/c1-34(2,37-29-14-8-6-12-24(29)25-13-7-9-15-30(25)37)23-16-17-28-26(20-23)31-27(33-35-18-19-36(28)33)21-38-32(31)22-10-4-3-5-11-22;1-2-35-27-12-5-3-8-21(27)23-18-20(14-15-29(23)35)25-10-7-11-26(34-25)31-30-22-9-4-6-13-28(22)36-17-16-33-32(36)24(30)19-37-31;1-2-8-23(9-3-1)35-29-13-7-4-10-24(29)27-19-21(14-15-30(27)35)18-22-20-34-28-12-6-5-11-25(28)31-26(16-17-36-31)32(34)33-22;1-5-11-23-18(7-1)19-8-2-6-12-24(19)32(23)26-14-13-25(34-26)28-27-20-9-3-4-10-22(20)31-16-15-30-29(31)21(27)17-33-28;29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;1-2-30-23-6-4-3-5-19(23)20-14-17(7-9-24(20)30)13-18-8-10-25-21(15-18)26-22(16-32-29-26)27-28-11-12-31(25)27;1-2-29-22-9-5-3-7-18(22)20-15-17(11-12-24(20)29)26-25-19-8-4-6-10-23(19)30-14-13-28-27(30)21(25)16-31-26;1-5-11-21-16(7-1)17-8-2-6-12-22(17)28(21)25-23-18-9-3-4-10-20(18)27-14-13-26-24(27)19(23)15-29-25;;;;;;;;/h3-20H,1-2H3;3-18H,2H2,1H3;1-15,17,19-20H,18H2;1-16H;1-12,14-15H;3-12,14-15H,2,13H2,1H3;3-15H,2H2,1H3;1-14H;;;;;;;;/q8*-1;;;;;;;;
InChIKeyDZIILEAVDITUSB-UHFFFAOYSA-N
XLogP61.97
TPSA229.90 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005230.12
LogP ≤ 561.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 159553704?
The IUPAC name of CID 159553704 (CID 159553704) is not available.
What is the SMILES notation for CID 159553704?
The canonical SMILES for CID 159553704 is CC(C)(c1ccc2c(c1)c1c(-c3ccccc3)o[c-]c1c1nccn21)n1c2ccccc2c2ccccc21.CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4ccccc4n4ccnc54)n3)ccc21.CCn1c2ccccc2c2cc(-c3s[c-]c4c3c3ccccc3n3ccnc43)ccc21.CCn1c2ccccc2c2cc(Cc3ccc4c(c3)c3no[c-]c3c3nccn43)ccc21.FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1ccccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1ccccc21.[c-]1sc(-n2c3ccccc3c3ccccc32)c2c1c1nccn1c1ccccc21.
What is the InChIKey of CID 159553704?
The InChIKey is DZIILEAVDITUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N3O.C32H21N4S.C32H20N3S.C29H16N3S2.C28H14F6N3S.C27H19N4O.C27H18N3S.C25H14N3S.8Ir/c1-34(2,37-29-14-8-6-12-24(29)25-13-7-9-15-30(25)37)23-16-17-28-26(20-23)31-27(33-35-18-19-36(28)33)21-38-32(31)22-10-4-3-5-11-22;1-2-35-27-12-5-3-8-21(27)23-18-20(14-15-29(23)35)25-10-7-11-26(34-25)31-30-22-9-4-6-13-28(22)36-17-16-33-32(36)24(30)19-37-31;1-2-8-23(9-3-1)35-29-13-7-4-10-24(29)27-19-21(14-15-30(27)35)18-22-20-34-28-12-6-5-11-25(28)31-26(16-17-36-31)32(34)33-22;1-5-11-23-18(7-1)19-8-2-6-12-24(19)32(23)26-14-13-25(34-26)28-27-20-9-3-4-10-22(20)31-16-15-30-29(31)21(27)17-33-28;29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;1-2-30-23-6-4-3-5-19(23)20-14-17(7-9-24(20)30)13-18-8-10-25-21(15-18)26-22(16-32-29-26)27-28-11-12-31(25)27;1-2-29-22-9-5-3-7-18(22)20-15-17(11-12-24(20)29)26-25-19-8-4-6-10-23(19)30-14-13-28-27(30)21(25)16-31-26;1-5-11-21-16(7-1)17-8-2-6-12-22(17)28(21)25-23-18-9-3-4-10-20(18)27-14-13-26-24(27)19(23)15-29-25;;;;;;;;/h3-20H,1-2H3;3-18H,2H2,1H3;1-15,17,19-20H,18H2;1-16H;1-12,14-15H;3-12,14-15H,2,13H2,1H3;3-15H,2H2,1H3;1-14H;;;;;;;;/q8*-1;;;;;;;;.
What are the key properties of CID 159553704?
CID 159553704 has a molecular weight of 5230.12 g/mol, XLogP of 61.97, 19 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159553704 is sourced from PubChem (CID 159553704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).