CID 159617407

C192H116F3Ir6N21O2S11-6 — CID 159617407

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1sccc21.[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21
InChIInChI=1S/C41H24N5OS.C31H21N4S2.C31H16N3OS2.C30H15F3N3S2.C30H18N3S2.C29H22N3S2.6Ir/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;1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;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;1-2-6-21(7-3-1)33-26-9-5-4-8-22(26)25-17-19(10-11-27(25)33)16-20-18-32-29(31-20)23-12-14-34-28(23)24-13-15-35-30(24)32;1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;;;;;;/h2-18,20-23H,1H3;4-16H,3H2,1-2H3;1-16H;1-10,12-16H;1-11,13-15,17-18H,16H2;2-5,8-11,13,16-18H,1,6-7,14-15H2;;;;;;/q6*-1;;;;;;
InChIKeyYOYAQDDHZMTLJU-UHFFFAOYSA-N
MW4312.22 g/mol
LogP54.56
Rot. Bonds15

About CID 159617407

CID 159617407 (PubChem CID 159617407) has the molecular formula C192H116F3Ir6N21O2S11-6 and a molecular weight of 4312.22 g/mol.

Molecular Properties

Compound NameCID 159617407
PubChem CID159617407
Molecular FormulaC192H116F3Ir6N21O2S11-6
Molecular Weight4312.22 g/mol
Exact Mass4313.43
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1sccc21.[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21
InChIInChI=1S/C41H24N5OS.C31H21N4S2.C31H16N3OS2.C30H15F3N3S2.C30H18N3S2.C29H22N3S2.6Ir/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;1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;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;1-2-6-21(7-3-1)33-26-9-5-4-8-22(26)25-17-19(10-11-27(25)33)16-20-18-32-29(31-20)23-12-14-34-28(23)24-13-15-35-30(24)32;1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;;;;;;/h2-18,20-23H,1H3;4-16H,3H2,1-2H3;1-16H;1-10,12-16H;1-11,13-15,17-18H,16H2;2-5,8-11,13,16-18H,1,6-7,14-15H2;;;;;;/q6*-1;;;;;;
InChIKeyYOYAQDDHZMTLJU-UHFFFAOYSA-N
XLogP54.56
TPSA190.37 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004312.22
LogP ≤ 554.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159617407?
The IUPAC name of CID 159617407 (CID 159617407) is not available.
What is the SMILES notation for CID 159617407?
The canonical SMILES for CID 159617407 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4cc(C)sc4n4ccnc54)n3)ccc21.Cc1[c-]c2c(s1)c1c(ncn1-c1ccccc1)n1c(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)cnc21.FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c6cscc6c6sc[c-]c6c5n4)cc3)ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1csc2c1c1nc(Cc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cn1c1sccc21.[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21.[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21.
What is the InChIKey of CID 159617407?
The InChIKey is YOYAQDDHZMTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N5OS.C31H21N4S2.C31H16N3OS2.C30H15F3N3S2.C30H18N3S2.C29H22N3S2.6Ir/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;1-3-34-26-10-5-4-7-20(26)21-16-19(11-12-27(21)34)24-8-6-9-25(33-24)29-28-22-15-18(2)37-31(22)35-14-13-32-30(35)23(28)17-36-29;1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;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;1-2-6-21(7-3-1)33-26-9-5-4-8-22(26)25-17-19(10-11-27(25)33)16-20-18-32-29(31-20)23-12-14-34-28(23)24-13-15-35-30(24)32;1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;;;;;;/h2-18,20-23H,1H3;4-16H,3H2,1-2H3;1-16H;1-10,12-16H;1-11,13-15,17-18H,16H2;2-5,8-11,13,16-18H,1,6-7,14-15H2;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159617407?
CID 159617407 has a molecular weight of 4312.22 g/mol, XLogP of 54.56, 15 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159617407 is sourced from PubChem (CID 159617407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).