CID 158526792

C398H368BIr6N39 — CID 158526792

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2ccc[c-]c2-n2ncc(-c3ccccc3)c2C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4ncc(n4c23)C1(C)C.Cc1cccc(C)c1-n1ccnc1-c1ncc[n-]1.Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/5C27H23N2.C21H19N2.C21H21N2.6C21H19N2.3C21H23N2.C18H17BN3.C14H13N4.6Ir/c5*1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;1-20(2)16-11-7-10-14-13-8-5-6-9-15(13)19-22-12-17(21(20,3)4)23(19)18(14)16;1-20(2)17-12-8-9-13-18(17)23-19(21(20,3)4)16(14-22-23)15-10-6-5-7-11-15;6*1-21(2,3)15-12-13-22-20(14-15)23-18-10-6-4-8-16(18)17-9-5-7-11-19(17)23;3*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;1-10-4-3-5-11(2)12(10)18-9-8-17-14(18)13-15-6-7-16-13;;;;;;/h5*5-13,15-16H,1-4H3;5-8,10-12H,1-4H3;5-12,14H,1-4H3;6*4-10,12-14H,1-3H3;3*5-9,11-16H,1-4H3;4-8,10-12H,1-3H3;3-9H,1-2H3;;;;;;/q18*-1;6*+3
InChIKeyUVZJXVYNWCLFOL-UHFFFAOYSA-N
MW6861.71 g/mol
LogP96.87
Rot. Bonds27

About CID 158526792

CID 158526792 (PubChem CID 158526792) has the molecular formula C398H368BIr6N39 and a molecular weight of 6861.71 g/mol.

Molecular Properties

Compound NameCID 158526792
PubChem CID158526792
Molecular FormulaC398H368BIr6N39
Molecular Weight6861.71 g/mol
Exact Mass6861.79
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2ccc[c-]c2-n2ncc(-c3ccccc3)c2C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4ncc(n4c23)C1(C)C.Cc1cccc(C)c1-n1ccnc1-c1ncc[n-]1.Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/5C27H23N2.C21H19N2.C21H21N2.6C21H19N2.3C21H23N2.C18H17BN3.C14H13N4.6Ir/c5*1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;1-20(2)16-11-7-10-14-13-8-5-6-9-15(13)19-22-12-17(21(20,3)4)23(19)18(14)16;1-20(2)17-12-8-9-13-18(17)23-19(21(20,3)4)16(14-22-23)15-10-6-5-7-11-15;6*1-21(2,3)15-12-13-22-20(14-15)23-18-10-6-4-8-16(18)17-9-5-7-11-19(17)23;3*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;1-10-4-3-5-11(2)12(10)18-9-8-17-14(18)13-15-6-7-16-13;;;;;;/h5*5-13,15-16H,1-4H3;5-8,10-12H,1-4H3;5-12,14H,1-4H3;6*4-10,12-14H,1-3H3;3*5-9,11-16H,1-4H3;4-8,10-12H,1-3H3;3-9H,1-2H3;;;;;;/q18*-1;6*+3
InChIKeyUVZJXVYNWCLFOL-UHFFFAOYSA-N
XLogP96.87
TPSA347.87 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms444
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006861.71
LogP ≤ 596.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Analyze CID 158526792 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

CID 176650160
CID 176650160
CID 159520218
CID 159520218
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-phenylimidazole;tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);tris(2-(2-phenylpropan-2-yl)pyridine);9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-ide;9-pyridin-2-yl-1H-carbazol-1-ide
CID 160772982
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 162493991
1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 156623127
CID 162027642
CID 162027642
2-[9-(4-tert-butyl-2-pyridinyl)-7-[(12,12,13,13-tetramethyl-10-phenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaen-5-yl)oxy]carbazol-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole
CID 162782020
CID 158301176
CID 158301176
1-[2,6-bis(trideuteriomethyl)phenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-2-(trideuteriomethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenyl-4-(trideuteriomethyl)imidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenyl-5-(trideuteriomethyl)imidazole;pentakis(iridium);2-(trideuteriomethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 160603035
2-[3-[3,5-bis(4-tert-butylphenyl)-2-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]imidazole;tris(iridium)
CID 161273432
tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
CID 159178169
CID 155616281
CID 155616281

Frequently Asked Questions

What is the IUPAC name of CID 158526792?
The IUPAC name of CID 158526792 (CID 158526792) is not available.
What is the SMILES notation for CID 158526792?
The canonical SMILES for CID 158526792 is CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]cccc3c3ccccc32)c1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2ccc[c-]c2-n2ncc(-c3ccccc3)c2C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4ncc(n4c23)C1(C)C.Cc1cccc(C)c1-n1ccnc1-c1ncc[n-]1.Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158526792?
The InChIKey is UVZJXVYNWCLFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C27H23N2.C21H19N2.C21H21N2.6C21H19N2.3C21H23N2.C18H17BN3.C14H13N4.6Ir/c5*1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;1-20(2)16-11-7-10-14-13-8-5-6-9-15(13)19-22-12-17(21(20,3)4)23(19)18(14)16;1-20(2)17-12-8-9-13-18(17)23-19(21(20,3)4)16(14-22-23)15-10-6-5-7-11-15;6*1-21(2,3)15-12-13-22-20(14-15)23-18-10-6-4-8-16(18)17-9-5-7-11-19(17)23;3*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;1-10-4-3-5-11(2)12(10)18-9-8-17-14(18)13-15-6-7-16-13;;;;;;/h5*5-13,15-16H,1-4H3;5-8,10-12H,1-4H3;5-12,14H,1-4H3;6*4-10,12-14H,1-3H3;3*5-9,11-16H,1-4H3;4-8,10-12H,1-3H3;3-9H,1-2H3;;;;;;/q18*-1;6*+3.
What are the key properties of CID 158526792?
CID 158526792 has a molecular weight of 6861.71 g/mol, XLogP of 96.87, 27 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158526792 is sourced from PubChem (CID 158526792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).