CID 158993095

C232H180Ir8N31O2S-9 — CID 158993095

IUPAC—
SMILESCc1c[c-]c2c(c1-c1nc3ccccc3n1C)c1ccccc1c1ccnn21.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2cnc3c4c(C)c[c-]c5c4c4c(cc(C)c(C)c4c4ccnn54)c32)c(C)c1.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)cc[c-]c1c1nc(C#N)cn12.Cc1cc(C)c2c(c1)c1c(-n3nc(C)cc3C)c(C)c[c-]c1n1nc(C)c(C)c21.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)c(C)c1.Cc1cccc(C)c1-c1cnn2c3[c-]ccc(-n4c(C)ccc4C)c3c3ccccc3c12.Cc1ccccc1-n1cnc(-c2cc[c-]c3c2c2ccccc2c2c4ccccc4nn32)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccsn2)c2c3cc(-c4ccccc4)ccc3c3ccnn3c12
InChIInChI=1S/C30H25N4.C29H24N3.C28H18N5.C25H25N4.C25H18N3.C24H17N4.C24H14N3S.C23H17N2.C18H17N2.C6H5NO2.8Ir/c1-15-11-18(4)29(19(5)12-15)33-14-31-28-24-16(2)7-8-22-27(24)26-21(30(28)33)13-17(3)20(6)25(26)23-9-10-32-34(22)23;1-18-9-7-10-19(2)27(18)24-17-30-32-26-14-8-13-25(31-20(3)15-16-21(31)4)28(26)22-11-5-6-12-23(22)29(24)32;1-18-9-2-7-15-24(18)32-17-29-28(31-32)22-13-8-16-25-26(22)19-10-3-4-11-20(19)27-21-12-5-6-14-23(21)30-33(25)27;1-13-10-15(3)22-20(11-13)23-21(29-25(22)18(6)19(7)27-29)9-8-14(2)24(23)28-17(5)12-16(4)26-28;1-15-11-17(3)24-22(12-15)23-20(19-8-5-4-7-16(19)2)9-6-10-21(23)25-27-18(13-26)14-28(24)25;1-15-11-12-21-23(17-8-4-3-7-16(17)19-13-14-25-28(19)21)22(15)24-26-18-9-5-6-10-20(18)27(24)2;1-2-5-16(6-3-1)17-9-10-18-20(15-17)24-19(21-12-14-28-26-21)7-4-8-23(24)27-22(18)11-13-25-27;1-15-10-11-17(16(2)14-15)18-7-5-8-20-22(18)19-6-3-4-9-21(19)25-13-12-24-23(20)25;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;8-6(9)5-3-1-2-4-7-5;;;;;;;;/h7,9-14H,1-6H3;5-13,15-17H,1-4H3;2-15,17H,1H3;8,10-12H,1-7H3;4-9,11-12,14H,1-3H3;3-11,13-14H,1-2H3;1-7,9-15H;3-7,9-14H,1-2H3;4-7,9-12H,1-3H3;1-4H,(H,8,9);;;;;;;;/q9*-1;;;;;;;;;
InChIKeyZDMLXEBWNCLOGV-UHFFFAOYSA-N
MW5004.01 g/mol
LogP54.48
Rot. Bonds14

About CID 158993095

CID 158993095 (PubChem CID 158993095) has the molecular formula C232H180Ir8N31O2S-9 and a molecular weight of 5004.01 g/mol.

Molecular Properties

Compound NameCID 158993095
PubChem CID158993095
Molecular FormulaC232H180Ir8N31O2S-9
Molecular Weight5004.01 g/mol
Exact Mass5007.17
IUPAC Name—
SMILESCc1c[c-]c2c(c1-c1nc3ccccc3n1C)c1ccccc1c1ccnn21.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2cnc3c4c(C)c[c-]c5c4c4c(cc(C)c(C)c4c4ccnn54)c32)c(C)c1.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)cc[c-]c1c1nc(C#N)cn12.Cc1cc(C)c2c(c1)c1c(-n3nc(C)cc3C)c(C)c[c-]c1n1nc(C)c(C)c21.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)c(C)c1.Cc1cccc(C)c1-c1cnn2c3[c-]ccc(-n4c(C)ccc4C)c3c3ccccc3c12.Cc1ccccc1-n1cnc(-c2cc[c-]c3c2c2ccccc2c2c4ccccc4nn32)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccsn2)c2c3cc(-c4ccccc4)ccc3c3ccnn3c12
InChIInChI=1S/C30H25N4.C29H24N3.C28H18N5.C25H25N4.C25H18N3.C24H17N4.C24H14N3S.C23H17N2.C18H17N2.C6H5NO2.8Ir/c1-15-11-18(4)29(19(5)12-15)33-14-31-28-24-16(2)7-8-22-27(24)26-21(30(28)33)13-17(3)20(6)25(26)23-9-10-32-34(22)23;1-18-9-7-10-19(2)27(18)24-17-30-32-26-14-8-13-25(31-20(3)15-16-21(31)4)28(26)22-11-5-6-12-23(22)29(24)32;1-18-9-2-7-15-24(18)32-17-29-28(31-32)22-13-8-16-25-26(22)19-10-3-4-11-20(19)27-21-12-5-6-14-23(21)30-33(25)27;1-13-10-15(3)22-20(11-13)23-21(29-25(22)18(6)19(7)27-29)9-8-14(2)24(23)28-17(5)12-16(4)26-28;1-15-11-17(3)24-22(12-15)23-20(19-8-5-4-7-16(19)2)9-6-10-21(23)25-27-18(13-26)14-28(24)25;1-15-11-12-21-23(17-8-4-3-7-16(17)19-13-14-25-28(19)21)22(15)24-26-18-9-5-6-10-20(18)27(24)2;1-2-5-16(6-3-1)17-9-10-18-20(15-17)24-19(21-12-14-28-26-21)7-4-8-23(24)27-22(18)11-13-25-27;1-15-10-11-17(16(2)14-15)18-7-5-8-20-22(18)19-6-3-4-9-21(19)25-13-12-24-23(20)25;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;8-6(9)5-3-1-2-4-7-5;;;;;;;;/h7,9-14H,1-6H3;5-13,15-17H,1-4H3;2-15,17H,1H3;8,10-12H,1-7H3;4-9,11-12,14H,1-3H3;3-11,13-14H,1-2H3;1-7,9-15H;3-7,9-14H,1-2H3;4-7,9-12H,1-3H3;1-4H,(H,8,9);;;;;;;;/q9*-1;;;;;;;;;
InChIKeyZDMLXEBWNCLOGV-UHFFFAOYSA-N
XLogP54.48
TPSA332.19 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds14
Heavy Atoms274
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005004.01
LogP ≤ 554.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Analyze CID 158993095 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide-2-carbonitrile;7-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide-2-carbonitrile;2-(2,9-dimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-id-8-yl)-1,3-benzothiazole;8-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(2,4,6-trimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;4-hydroxypent-3-en-2-one;12H-imidazo[1,2-f]phenanthridin-12-ide-2-carbonitrile;decakis(iridium);7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide-2-carbonitrile;3-(3-methyl-11H-pyrazolo[1,5-f]phenanthridin-11-id-8-yl)-1,2-oxazole;2-methyl-8-(3,4,5-trimethylfuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;5-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide-2-carbonitrile;2-(2,4,9-trimethyl-11H-pyrazolo[1,5-f]phenanthridin-11-id-8-yl)-1,3-oxazole
CID 158044080
CID 159325102
CID 159325102
1-O,3-O,5-O,7-O,9-O,11-O,13-O,15-O,17-O,19-O-decamethyl 21-O-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxyethyl] 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-icosakis-phenyltrihexacontane-1,3,5,7,9,11,13,15,17,19,21-undecacarboxylate;3-(2,6-dimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;tetrakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 160823755
CID 157124313
CID 157124313
CID 160716233
CID 160716233
bis(1,5-bis(2,6-dimethylphenyl)-2-phenylimidazole);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;2-fluoro-6-methyl-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile;12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);4-methanidylpent-3-en-2-one;3-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;2-phenyl-1,5-bis(2,4,6-trimethylphenyl)imidazole
CID 160744352
6-[1-(2-methylphenyl)-1,2,4-triazol-3-yl]-1,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,14,16,18,20-decaene
CID 59359341
7-(2,6-dimethylphenyl)-10-methyl-9-pyridin-2-yl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59359096
CID 59359211
CID 59359211
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 172504505
CID 158301176
CID 158301176
1-(2,6-dimethylphenyl)-2-phenylimidazole;ethane;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(iridium(3+));1-methyl-2-phenylbenzimidazole;1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-2-phenylbenzimidazole;nonakis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);1-phenyl-3-phenyl-2H-imidazol-2-ide;2-phenylpyridine
CID 157336097

Frequently Asked Questions

What is the IUPAC name of CID 158993095?
The IUPAC name of CID 158993095 (CID 158993095) is not available.
What is the SMILES notation for CID 158993095?
The canonical SMILES for CID 158993095 is Cc1c[c-]c2c(c1-c1nc3ccccc3n1C)c1ccccc1c1ccnn21.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2cnc3c4c(C)c[c-]c5c4c4c(cc(C)c(C)c4c4ccnn54)c32)c(C)c1.Cc1cc(C)c2c(c1)c1c(-c3ccccc3C)cc[c-]c1c1nc(C#N)cn12.Cc1cc(C)c2c(c1)c1c(-n3nc(C)cc3C)c(C)c[c-]c1n1nc(C)c(C)c21.Cc1ccc(-c2cc[c-]c3c2c2ccccc2n2ccnc32)c(C)c1.Cc1cccc(C)c1-c1cnn2c3[c-]ccc(-n4c(C)ccc4C)c3c3ccccc3c12.Cc1ccccc1-n1cnc(-c2cc[c-]c3c2c2ccccc2c2c4ccccc4nn32)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccsn2)c2c3cc(-c4ccccc4)ccc3c3ccnn3c12.
What is the InChIKey of CID 158993095?
The InChIKey is ZDMLXEBWNCLOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N4.C29H24N3.C28H18N5.C25H25N4.C25H18N3.C24H17N4.C24H14N3S.C23H17N2.C18H17N2.C6H5NO2.8Ir/c1-15-11-18(4)29(19(5)12-15)33-14-31-28-24-16(2)7-8-22-27(24)26-21(30(28)33)13-17(3)20(6)25(26)23-9-10-32-34(22)23;1-18-9-7-10-19(2)27(18)24-17-30-32-26-14-8-13-25(31-20(3)15-16-21(31)4)28(26)22-11-5-6-12-23(22)29(24)32;1-18-9-2-7-15-24(18)32-17-29-28(31-32)22-13-8-16-25-26(22)19-10-3-4-11-20(19)27-21-12-5-6-14-23(21)30-33(25)27;1-13-10-15(3)22-20(11-13)23-21(29-25(22)18(6)19(7)27-29)9-8-14(2)24(23)28-17(5)12-16(4)26-28;1-15-11-17(3)24-22(12-15)23-20(19-8-5-4-7-16(19)2)9-6-10-21(23)25-27-18(13-26)14-28(24)25;1-15-11-12-21-23(17-8-4-3-7-16(17)19-13-14-25-28(19)21)22(15)24-26-18-9-5-6-10-20(18)27(24)2;1-2-5-16(6-3-1)17-9-10-18-20(15-17)24-19(21-12-14-28-26-21)7-4-8-23(24)27-22(18)11-13-25-27;1-15-10-11-17(16(2)14-15)18-7-5-8-20-22(18)19-6-3-4-9-21(19)25-13-12-24-23(20)25;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;8-6(9)5-3-1-2-4-7-5;;;;;;;;/h7,9-14H,1-6H3;5-13,15-17H,1-4H3;2-15,17H,1H3;8,10-12H,1-7H3;4-9,11-12,14H,1-3H3;3-11,13-14H,1-2H3;1-7,9-15H;3-7,9-14H,1-2H3;4-7,9-12H,1-3H3;1-4H,(H,8,9);;;;;;;;/q9*-1;;;;;;;;;.
What are the key properties of CID 158993095?
CID 158993095 has a molecular weight of 5004.01 g/mol, XLogP of 54.48, 14 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158993095 is sourced from PubChem (CID 158993095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).