1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

C135H118BBrIr3N9O5Si — CID 159106243

IUPAC1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESC=CCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=CCc1ccc(Br)cc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CCCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CO[Si](=O)OC.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H20N.C20H16N.C17H19BNO2.6C11H8N.C9H9Br.C2H6O3Si.3Ir/c1-2-3-7-17-11-13-18(14-12-17)19-8-6-9-20(16-19)21-10-4-5-15-22-21;1-2-6-16-10-12-17(13-11-16)18-7-5-8-19(15-18)20-9-3-4-14-21-20;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3-8-4-6-9(10)7-5-8;1-4-6(3)5-2;;;/h4-6,8,10-16H,2-3,7H2,1H3;2-5,7,9-15H,1,6H2;5-7,9-12H,1-4H3;6*1-6,8-9H;2,4-7H,1,3H2;1-2H3;;;/q9*-1;;;3*+3
InChIKeyKSICWHZVPPKVCD-UHFFFAOYSA-N
MW2641.94 g/mol
LogP31.51
Rot. Bonds21

About 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 159106243) has the molecular formula C135H118BBrIr3N9O5Si and a molecular weight of 2641.94 g/mol. Its IUPAC name is 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID159106243
Molecular FormulaC135H118BBrIr3N9O5Si
Molecular Weight2641.94 g/mol
Exact Mass2641.72
IUPAC Name1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESC=CCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=CCc1ccc(Br)cc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CCCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CO[Si](=O)OC.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H20N.C20H16N.C17H19BNO2.6C11H8N.C9H9Br.C2H6O3Si.3Ir/c1-2-3-7-17-11-13-18(14-12-17)19-8-6-9-20(16-19)21-10-4-5-15-22-21;1-2-6-16-10-12-17(13-11-16)18-7-5-8-19(15-18)20-9-3-4-14-21-20;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3-8-4-6-9(10)7-5-8;1-4-6(3)5-2;;;/h4-6,8,10-16H,2-3,7H2,1H3;2-5,7,9-15H,1,6H2;5-7,9-12H,1-4H3;6*1-6,8-9H;2,4-7H,1,3H2;1-2H3;;;/q9*-1;;;3*+3
InChIKeyKSICWHZVPPKVCD-UHFFFAOYSA-N
XLogP31.51
TPSA170.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002641.94
LogP ≤ 531.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine 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

iridium;iridium(3+);tetrakis(2-phenylpyridine);2-(2H-pyridin-1-id-6-yl)-4-[4-[4-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 58274069
Tetrakis(iridium);5-(4-methylphenyl)-2-phenylpyridine;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;tetrakis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);5-phenyl-2-phenylpyridine;2-phenyl-5-[4-(trideuteriomethyl)phenyl]pyridine
CID 157081048
4-(4-Ethylphenyl)-2-phenylpyridine;4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylpyridine;tetrakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;4-phenyl-2-phenylpyridine;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 157099534
4-(4-Ethylphenyl)-2-phenylpyridine;tetrakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;tetrakis(5-methyl-2-phenylpyridine);4-phenyl-2-phenylpyridine;2-phenyl-4-(4-propan-2-ylphenyl)pyridine
CID 157099535
4-(4-Ethylphenyl)-2-phenylpyridine;tetrakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;4-phenyl-2-phenylpyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 157099536
2-(3-Deuteriobenzene-6-id-1-yl)pyridine;2-(4-deuteriobenzene-6-id-1-yl)pyridine;5-deuterio-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;pentakis(iridium);bis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(2-phenylpyridine)
CID 157132478
4-(4-Ethylphenyl)-2-phenylpyridine;pentakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine;4-phenyl-2-phenylpyridine;2-phenyl-4-(4-propan-2-ylphenyl)pyridine;pentakis(2-phenylpyridine)
CID 157148788
2,4-Dimethyl-6-phenylpyridine;4,5-dimethyl-2-phenylpyridine;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);3-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 157151192
4-(4-Ethylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine);4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine;2-phenyl-4-(4-propan-2-ylphenyl)pyridine
CID 157152224
2-(3-Bromobenzene-6-id-1-yl)-5-methylpyridine;bis(iridium);bis(5-methyl-2-phenylpyridine);5-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157161372
Tetrakis(iridium);5-(2-methylphenyl)-2-phenylpyridine;5-(4-methylphenyl)-2-phenylpyridine;5-phenyl-2-phenylpyridine;2-phenyl-5-[4-(trideuteriomethyl)phenyl]pyridine;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 157215625
5-Bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(iridium);bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
CID 157219236

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 159106243) is 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is C=CCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=CCc1ccc(Br)cc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CCCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CO[Si](=O)OC.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is KSICWHZVPPKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C20H16N.C17H19BNO2.6C11H8N.C9H9Br.C2H6O3Si.3Ir/c1-2-3-7-17-11-13-18(14-12-17)19-8-6-9-20(16-19)21-10-4-5-15-22-21;1-2-6-16-10-12-17(13-11-16)18-7-5-8-19(15-18)20-9-3-4-14-21-20;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3-8-4-6-9(10)7-5-8;1-4-6(3)5-2;;;/h4-6,8,10-16H,2-3,7H2,1H3;2-5,7,9-15H,1,6H2;5-7,9-12H,1-4H3;6*1-6,8-9H;2,4-7H,1,3H2;1-2H3;;;/q9*-1;;;3*+3.
What are the key properties of 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 2641.94 g/mol, XLogP of 31.51, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-prop-2-enylbenzene;2-[3-(4-butylphenyl)benzene-6-id-1-yl]pyridine;dimethoxy(oxo)silane;tris(iridium(3+));hexakis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 159106243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).