2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)

C182H127IrN12O3 — CID 153009328

IUPAC2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3-c3cccc4c3oc3ccccc34)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3-c3cccc4c3oc3ccccc34)C2)c(-c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2-c2cccc3c2oc2ccccc23)c1.[Ir+3]
InChIInChI=1S/C182H127N12O3.Ir/c1-181(2,3)140-86-91-143(161(108-140)147-89-81-126(106-159(147)156-75-40-72-153-150-69-28-31-78-167(150)196-170(153)156)164-94-84-135(111-184-164)179-191-174(130-62-35-56-121(98-130)115-46-17-9-18-47-115)187-175(192-179)131-63-36-57-122(99-131)116-48-19-10-20-49-116)138-102-137(142-66-25-26-67-145(142)146-88-80-125(105-158(146)155-74-39-71-152-149-68-27-30-77-166(149)195-169(152)155)163-93-83-134(110-183-163)178-189-172(128-60-33-54-119(96-128)113-42-13-7-14-43-113)186-173(190-178)129-61-34-55-120(97-129)114-44-15-8-16-45-114)103-139(104-138)144-92-87-141(182(4,5)6)109-162(144)148-90-82-127(107-160(148)157-76-41-73-154-151-70-29-32-79-168(151)197-171(154)157)165-95-85-136(112-185-165)180-193-176(132-64-37-58-123(100-132)117-50-21-11-22-51-117)188-177(194-180)133-65-38-59-124(101-133)118-52-23-12-24-53-118;/h7-79,83-101,105-112,137-139H,102-104H2,1-6H3;/q-3;+3
InChIKeyWXENAHPKOIMNCQ-UHFFFAOYSA-N
MW2722.32 g/mol
LogP46.96
Rot. Bonds27

About 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-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-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (PubChem CID 153009328) has the molecular formula C182H127IrN12O3 and a molecular weight of 2722.32 g/mol. Its IUPAC name is 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-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-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
PubChem CID153009328
Molecular FormulaC182H127IrN12O3
Molecular Weight2722.32 g/mol
Exact Mass2720.98
IUPAC Name2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3-c3cccc4c3oc3ccccc34)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3-c3cccc4c3oc3ccccc34)C2)c(-c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2-c2cccc3c2oc2ccccc23)c1.[Ir+3]
InChIInChI=1S/C182H127N12O3.Ir/c1-181(2,3)140-86-91-143(161(108-140)147-89-81-126(106-159(147)156-75-40-72-153-150-69-28-31-78-167(150)196-170(153)156)164-94-84-135(111-184-164)179-191-174(130-62-35-56-121(98-130)115-46-17-9-18-47-115)187-175(192-179)131-63-36-57-122(99-131)116-48-19-10-20-49-116)138-102-137(142-66-25-26-67-145(142)146-88-80-125(105-158(146)155-74-39-71-152-149-68-27-30-77-166(149)195-169(152)155)163-93-83-134(110-183-163)178-189-172(128-60-33-54-119(96-128)113-42-13-7-14-43-113)186-173(190-178)129-61-34-55-120(97-129)114-44-15-8-16-45-114)103-139(104-138)144-92-87-141(182(4,5)6)109-162(144)148-90-82-127(107-160(148)157-76-41-73-154-151-70-29-32-79-168(151)197-171(154)157)165-95-85-136(112-185-165)180-193-176(132-64-37-58-123(100-132)117-50-21-11-22-51-117)188-177(194-180)133-65-38-59-124(101-133)118-52-23-12-24-53-118;/h7-79,83-101,105-112,137-139H,102-104H2,1-6H3;/q-3;+3
InChIKeyWXENAHPKOIMNCQ-UHFFFAOYSA-N
XLogP46.96
TPSA194.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002722.32
LogP ≤ 546.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-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-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) (CID 153009328) is 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-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-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-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-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is CC(C)(C)c1ccc(C2CC(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3-c3cccc4c3oc3ccccc34)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4ccc(-c5nc(-c6cccc(-c7ccccc7)c6)nc(-c6cccc(-c7ccccc7)c6)n5)cn4)cc3-c3cccc4c3oc3ccccc34)C2)c(-c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)cn3)cc2-c2cccc3c2oc2ccccc23)c1.[Ir+3].
What is the InChIKey of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+)?
The InChIKey is WXENAHPKOIMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C182H127N12O3.Ir/c1-181(2,3)140-86-91-143(161(108-140)147-89-81-126(106-159(147)156-75-40-72-153-150-69-28-31-78-167(150)196-170(153)156)164-94-84-135(111-184-164)179-191-174(130-62-35-56-121(98-130)115-46-17-9-18-47-115)187-175(192-179)131-63-36-57-122(99-131)116-48-19-10-20-49-116)138-102-137(142-66-25-26-67-145(142)146-88-80-125(105-158(146)155-74-39-71-152-149-68-27-30-77-166(149)195-169(152)155)163-93-83-134(110-183-163)178-189-172(128-60-33-54-119(96-128)113-42-13-7-14-43-113)186-173(190-178)129-61-34-55-120(97-129)114-44-15-8-16-45-114)103-139(104-138)144-92-87-141(182(4,5)6)109-162(144)148-90-82-127(107-160(148)157-76-41-73-154-151-70-29-32-79-168(151)197-171(154)157)165-95-85-136(112-185-165)180-193-176(132-64-37-58-123(100-132)117-50-21-11-22-51-117)188-177(194-180)133-65-38-59-124(101-133)118-52-23-12-24-53-118;/h7-79,83-101,105-112,137-139H,102-104H2,1-6H3;/q-3;+3.
What are the key properties of 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-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-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) has a molecular weight of 2722.32 g/mol, XLogP of 46.96, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-2-dibenzofuran-4-ylbenzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 153009328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).