2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)

C137H135IrN6 — CID 153438953

IUPAC2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)C3)c(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)c2)c1.[Ir+3]
InChIInChI=1S/C137H135N6.Ir/c1-127(2,3)101-67-69-138-122(82-101)93-54-61-110(113(77-93)90-57-64-116-119(80-90)133(15,16)136(21,22)130(116,9)10)107-51-35-32-48-104(107)99-73-98(74-100(75-99)105-49-33-36-52-108(105)111-62-55-94(123-83-102(68-70-139-123)128(4,5)6)78-114(111)91-58-65-117-120(81-91)134(17,18)137(23,24)131(117,11)12)103-47-31-34-50-106(103)109-60-53-92(76-112(109)89-56-63-115-118(79-89)132(13,14)135(19,20)129(115,7)8)121-66-59-97(84-140-121)126-142-124(95-45-37-43-87(71-95)85-39-27-25-28-40-85)141-125(143-126)96-46-38-44-88(72-96)86-41-29-26-30-42-86;/h25-52,56-72,76-84,98-100H,73-75H2,1-24H3;/q-3;+3
InChIKeyKNPKZFDDTBWTRG-UHFFFAOYSA-N
MW2057.85 g/mol
LogP36.01
Rot. Bonds17

About 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)

2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (PubChem CID 153438953) has the molecular formula C137H135IrN6 and a molecular weight of 2057.85 g/mol. Its IUPAC name is 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+).

Molecular Properties

Compound Name2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
PubChem CID153438953
Molecular FormulaC137H135IrN6
Molecular Weight2057.85 g/mol
Exact Mass2057.04
IUPAC Name2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)C3)c(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)c2)c1.[Ir+3]
InChIInChI=1S/C137H135N6.Ir/c1-127(2,3)101-67-69-138-122(82-101)93-54-61-110(113(77-93)90-57-64-116-119(80-90)133(15,16)136(21,22)130(116,9)10)107-51-35-32-48-104(107)99-73-98(74-100(75-99)105-49-33-36-52-108(105)111-62-55-94(123-83-102(68-70-139-123)128(4,5)6)78-114(111)91-58-65-117-120(81-91)134(17,18)137(23,24)131(117,11)12)103-47-31-34-50-106(103)109-60-53-92(76-112(109)89-56-63-115-118(79-89)132(13,14)135(19,20)129(115,7)8)121-66-59-97(84-140-121)126-142-124(95-45-37-43-87(71-95)85-39-27-25-28-40-85)141-125(143-126)96-46-38-44-88(72-96)86-41-29-26-30-42-86;/h25-52,56-72,76-84,98-100H,73-75H2,1-24H3;/q-3;+3
InChIKeyKNPKZFDDTBWTRG-UHFFFAOYSA-N
XLogP36.01
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002057.85
LogP ≤ 536.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) with MolForge

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Related Compounds

2,4-Bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 118857240
2,4-Bis(4-tert-butylphenyl)-6-[4-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-4-methylpyridin-3-yl]phenyl]-1,3,5-triazine
CID 118857304
2,4-bis(4-tert-butylphenyl)-6-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 118857318
9-[4-[1-(2,2-Difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 118857338
2,4-Bis(9,9-dimethylfluoren-2-yl)-6-[5-(fluoromethyl)-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine
CID 118857404
2-[5-Fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 118857411
2-[6-(2,2-Difluoro-1,1,3,3-tetramethylinden-5-yl)pyridin-3-yl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 130376269
9-[4-[4-[4-fluoro-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 130376285
2,4-Bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-fluoro-6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-3-pyridinyl]-1,3,5-triazine
CID 130376286
2,4-Bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)pyridin-3-yl]-1,3,5-triazine
CID 130376290
2-[6-[3,5-Bis(4-pyridin-2-ylphenyl)phenyl]-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134271782
2-[6-(4,6-Dipyridin-2-ylpyridin-2-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134271785

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?
The IUPAC name of 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (CID 153438953) is 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+).
What is the SMILES notation for 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?
The canonical SMILES for 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5ccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)cn5)cc4-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)C3)c(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)c2)c1.[Ir+3].
What is the InChIKey of 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?
The InChIKey is KNPKZFDDTBWTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C137H135N6.Ir/c1-127(2,3)101-67-69-138-122(82-101)93-54-61-110(113(77-93)90-57-64-116-119(80-90)133(15,16)136(21,22)130(116,9)10)107-51-35-32-48-104(107)99-73-98(74-100(75-99)105-49-33-36-52-108(105)111-62-55-94(123-83-102(68-70-139-123)128(4,5)6)78-114(111)91-58-65-117-120(81-91)134(17,18)137(23,24)131(117,11)12)103-47-31-34-50-106(103)109-60-53-92(76-112(109)89-56-63-115-118(79-89)132(13,14)135(19,20)129(115,7)8)121-66-59-97(84-140-121)126-142-124(95-45-37-43-87(71-95)85-39-27-25-28-40-85)141-125(143-126)96-46-38-44-88(72-96)86-41-29-26-30-42-86;/h25-52,56-72,76-84,98-100H,73-75H2,1-24H3;/q-3;+3.
What are the key properties of 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?
2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) has a molecular weight of 2057.85 g/mol, XLogP of 36.01, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(1,1,2,2,3,3-hexamethylinden-5-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 153438953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).