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

C132H99IrN12 — CID 140838657

IUPAC2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2)c1.[Ir+3]
InChIInChI=1S/C132H99N12.Ir/c1-130(2,3)103-70-73-133-118(82-103)97-64-67-112(115(79-97)85-52-58-94(59-53-85)127-139-121(88-34-16-10-17-35-88)136-122(140-127)89-36-18-11-19-37-89)109-49-31-28-46-106(109)100-76-101(107-47-29-32-50-110(107)113-68-65-98(119-83-104(71-74-134-119)131(4,5)6)80-116(113)86-54-60-95(61-55-86)128-141-123(90-38-20-12-21-39-90)137-124(142-128)91-40-22-13-23-41-91)78-102(77-100)108-48-30-33-51-111(108)114-69-66-99(120-84-105(72-75-135-120)132(7,8)9)81-117(114)87-56-62-96(63-57-87)129-143-125(92-42-24-14-25-43-92)138-126(144-129)93-44-26-15-27-45-93;/h10-63,67-84H,1-9H3;/q-3;+3
InChIKeyARQIFPUBPVNVOD-UHFFFAOYSA-N
MW2045.54 g/mol
LogP32.72
Rot. Bonds21

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

2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) (PubChem CID 140838657) has the molecular formula C132H99IrN12 and a molecular weight of 2045.54 g/mol. Its IUPAC name is 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
PubChem CID140838657
Molecular FormulaC132H99IrN12
Molecular Weight2045.54 g/mol
Exact Mass2044.77
IUPAC Name2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2)c1.[Ir+3]
InChIInChI=1S/C132H99N12.Ir/c1-130(2,3)103-70-73-133-118(82-103)97-64-67-112(115(79-97)85-52-58-94(59-53-85)127-139-121(88-34-16-10-17-35-88)136-122(140-127)89-36-18-11-19-37-89)109-49-31-28-46-106(109)100-76-101(107-47-29-32-50-110(107)113-68-65-98(119-83-104(71-74-134-119)131(4,5)6)80-116(113)86-54-60-95(61-55-86)128-141-123(90-38-20-12-21-39-90)137-124(142-128)91-40-22-13-23-41-91)78-102(77-100)108-48-30-33-51-111(108)114-69-66-99(120-84-105(72-75-135-120)132(7,8)9)81-117(114)87-56-62-96(63-57-87)129-143-125(92-42-24-14-25-43-92)138-126(144-129)93-44-26-15-27-45-93;/h10-63,67-84H,1-9H3;/q-3;+3
InChIKeyARQIFPUBPVNVOD-UHFFFAOYSA-N
XLogP32.72
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.54
LogP ≤ 532.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
4-[2,5-Dimethyl-4-[8-(4-methylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58401845
CID 58731988
CID 58731988
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156282
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156334
4-[2,5-Dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59344196
2-[6-[4-[2-[3,5-Bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-3-pyridinyl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine
CID 122487893
2-[6-[4-[2-[3,5-Bis[2-[4-[5-[4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazin-2-yl]pyridin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridin-3-yl]-4,6-bis(1,1,2,2,2-pentafluoroethyl)-1,3,5-triazine
CID 134191445
2-[6-[4-[2-[3,5-Bis[2-[4-[5-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridin-3-yl]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 134191452
2-[6-[4-[2-[3,5-Bis[2-[4-[5-(4,6-difluoropyrimidin-2-yl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4,6-difluoropyrimidine
CID 134191453
2-(9,9-Difluoro-6-pyridin-3-ylfluoren-3-yl)-4-[3-[2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-3-yl]pyridin-4-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 134274451
5-[2-[3,5-Bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]-4-tert-butylphenyl]phenyl]pyrimidine
CID 134434241

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?
The IUPAC name of 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) (CID 140838657) is 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+).
What is the SMILES notation for 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?
The canonical SMILES for 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2)c1.[Ir+3].
What is the InChIKey of 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?
The InChIKey is ARQIFPUBPVNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H99N12.Ir/c1-130(2,3)103-70-73-133-118(82-103)97-64-67-112(115(79-97)85-52-58-94(59-53-85)127-139-121(88-34-16-10-17-35-88)136-122(140-127)89-36-18-11-19-37-89)109-49-31-28-46-106(109)100-76-101(107-47-29-32-50-110(107)113-68-65-98(119-83-104(71-74-134-119)131(4,5)6)80-116(113)86-54-60-95(61-55-86)128-141-123(90-38-20-12-21-39-90)137-124(142-128)91-40-22-13-23-41-91)78-102(77-100)108-48-30-33-51-111(108)114-69-66-99(120-84-105(72-75-135-120)132(7,8)9)81-117(114)87-56-62-96(63-57-87)129-143-125(92-42-24-14-25-43-92)138-126(144-129)93-44-26-15-27-45-93;/h10-63,67-84H,1-9H3;/q-3;+3.
What are the key properties of 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)?
2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) has a molecular weight of 2045.54 g/mol, XLogP of 32.72, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 140838657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).