5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine

C86H80BBrIr2N4O2-4 — CID 159583384

IUPAC5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
SMILESBrc1cc2ccc1CCc1ccc(cc1)CC2.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2cc3ccc2CCc2ccc(cc2)CC3)cn1
InChIInChI=1S/C27H22N.C17H19BNO2.C16H15Br.2C13H12N.2Ir/c1-2-4-24(5-3-1)27-17-16-25(19-28-27)26-18-22-11-10-20-6-8-21(9-7-20)12-14-23(26)15-13-22;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;/h1-4,6-9,13,15-19H,10-12,14H2;5-8,10-12H,1-4H3;1-4,8,10-11H,5-7,9H2;2*3-6,8-9H,1-2H3;;/q2*-1;;2*-1;;
InChIKeyTYTJYLZSOUISHQ-UHFFFAOYSA-N
MW1676.76 g/mol
LogP19.61
Rot. Bonds6

About 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine

5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine (PubChem CID 159583384) has the molecular formula C86H80BBrIr2N4O2-4 and a molecular weight of 1676.76 g/mol. Its IUPAC name is 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine.

Molecular Properties

Compound Name5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
PubChem CID159583384
Molecular FormulaC86H80BBrIr2N4O2-4
Molecular Weight1676.76 g/mol
Exact Mass1676.48
IUPAC Name5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
SMILESBrc1cc2ccc1CCc1ccc(cc1)CC2.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2cc3ccc2CCc2ccc(cc2)CC3)cn1
InChIInChI=1S/C27H22N.C17H19BNO2.C16H15Br.2C13H12N.2Ir/c1-2-4-24(5-3-1)27-17-16-25(19-28-27)26-18-22-11-10-20-6-8-21(9-7-20)12-14-23(26)15-13-22;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;/h1-4,6-9,13,15-19H,10-12,14H2;5-8,10-12H,1-4H3;1-4,8,10-11H,5-7,9H2;2*3-6,8-9H,1-2H3;;/q2*-1;;2*-1;;
InChIKeyTYTJYLZSOUISHQ-UHFFFAOYSA-N
XLogP19.61
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001676.76
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)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

2-[4-[4-[2,7-Dibromo-9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]fluoren-9-yl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium);bis(2-phenylpyridine)
CID 60046114
5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)
CID 140838340
2-[4-[2-[3,5-Bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 140838927
2-[4-[2-[3,5-Bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 141674048
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
CID 141674055
5-[2-[3,5-Bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]phenyl]-5-tert-butylphenyl]-4-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 141674059
2-[4-[2-[3,5-Bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 141674083
2-[4-[2-[3,5-Bis[2-[4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-phenylphenyl]phenyl]-5-phenylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
CID 141674087
Iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 141674098
5-[2-[3-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 141674104
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-5-[2-[3-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]-5-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]pyridine;iridium(3+)
CID 141674106
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]benzene-6-id-1-yl]-5-(4-fluorophenyl)-4-methylpyridine;iridium(3+)
CID 141674111

Frequently Asked Questions

What is the IUPAC name of 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine?
The IUPAC name of 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine (CID 159583384) is 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine.
What is the SMILES notation for 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine?
The canonical SMILES for 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine is Brc1cc2ccc1CCc1ccc(cc1)CC2.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2cc3ccc2CCc2ccc(cc2)CC3)cn1.
What is the InChIKey of 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine?
The InChIKey is TYTJYLZSOUISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N.C17H19BNO2.C16H15Br.2C13H12N.2Ir/c1-2-4-24(5-3-1)27-17-16-25(19-28-27)26-18-22-11-10-20-6-8-21(9-7-20)12-14-23(26)15-13-22;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;/h1-4,6-9,13,15-19H,10-12,14H2;5-8,10-12H,1-4H3;1-4,8,10-11H,5-7,9H2;2*3-6,8-9H,1-2H3;;/q2*-1;;2*-1;;.
What are the key properties of 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine?
5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine has a molecular weight of 1676.76 g/mol, XLogP of 19.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene;bis(4,5-dimethyl-2-phenylpyridine);bis(iridium);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine is sourced from PubChem (CID 159583384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).