[3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

C188H182B4N12O4 — CID 88881141

IUPAC[3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1ccc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2ccc(Oc3cc4c(cc3Oc3ccc(-c5c(C)cc(C)c(B(c6c(C)cc(C)c(-c7cccnc7)c6C)c6c(C)cc(C)c(-c7cccnc7)c6C)c5C)cn3)C(C)(C)CC43CC(C)(C)c4cc(Oc5ccc(-c6c(C)cc(C)c(B(c7c(C)cc(C)c(-c8cccnc8)c7C)c7c(C)cc(C)c(-c8cccnc8)c7C)c6C)cn5)c(Oc5ccc(-c6c(C)cc(C)c(B(c7c(C)cc(C)c(-c8cccnc8)c7C)c7c(C)cc(C)c(-c8cccnc8)c7C)c6C)cn5)cc43)nc2)c1C
InChIInChI=1S/C188H182B4N12O4/c1-103-56-61-154(126(24)163(103)138-48-40-66-193-89-138)189(175-115(13)74-104(2)164(127(175)25)139-49-41-67-194-90-139)176-116(14)75-111(9)171(128(176)26)146-57-64-161(203-97-146)207-157-87-152-150(85-155(157)205-159-62-58-147(98-201-159)172-112(10)82-123(21)183(135(172)33)190(177-117(15)76-105(3)165(129(177)27)140-50-42-68-195-91-140)178-118(16)77-106(4)166(130(178)28)141-51-43-69-196-92-141)186(36,37)101-188(152)102-187(38,39)151-86-156(206-160-63-59-148(99-202-160)173-113(11)83-124(22)184(136(173)34)191(179-119(17)78-107(5)167(131(179)29)142-52-44-70-197-93-142)180-120(18)79-108(6)168(132(180)30)143-53-45-71-198-94-143)158(88-153(151)188)208-162-65-60-149(100-204-162)174-114(12)84-125(23)185(137(174)35)192(181-121(19)80-109(7)169(133(181)31)144-54-46-72-199-95-144)182-122(20)81-110(8)170(134(182)32)145-55-47-73-200-96-145/h40-100H,101-102H2,1-39H3
InChIKeyLWDCHQROJNUHKV-UHFFFAOYSA-N
MW2716.85 g/mol
LogP38.11
Rot. Bonds32

About [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

[3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 88881141) has the molecular formula C188H182B4N12O4 and a molecular weight of 2716.85 g/mol. Its IUPAC name is [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

Molecular Properties

Compound Name[3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
PubChem CID88881141
Molecular FormulaC188H182B4N12O4
Molecular Weight2716.85 g/mol
Exact Mass2715.48
IUPAC Name[3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1ccc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2ccc(Oc3cc4c(cc3Oc3ccc(-c5c(C)cc(C)c(B(c6c(C)cc(C)c(-c7cccnc7)c6C)c6c(C)cc(C)c(-c7cccnc7)c6C)c5C)cn3)C(C)(C)CC43CC(C)(C)c4cc(Oc5ccc(-c6c(C)cc(C)c(B(c7c(C)cc(C)c(-c8cccnc8)c7C)c7c(C)cc(C)c(-c8cccnc8)c7C)c6C)cn5)c(Oc5ccc(-c6c(C)cc(C)c(B(c7c(C)cc(C)c(-c8cccnc8)c7C)c7c(C)cc(C)c(-c8cccnc8)c7C)c6C)cn5)cc43)nc2)c1C
InChIInChI=1S/C188H182B4N12O4/c1-103-56-61-154(126(24)163(103)138-48-40-66-193-89-138)189(175-115(13)74-104(2)164(127(175)25)139-49-41-67-194-90-139)176-116(14)75-111(9)171(128(176)26)146-57-64-161(203-97-146)207-157-87-152-150(85-155(157)205-159-62-58-147(98-201-159)172-112(10)82-123(21)183(135(172)33)190(177-117(15)76-105(3)165(129(177)27)140-50-42-68-195-91-140)178-118(16)77-106(4)166(130(178)28)141-51-43-69-196-92-141)186(36,37)101-188(152)102-187(38,39)151-86-156(206-160-63-59-148(99-202-160)173-113(11)83-124(22)184(136(173)34)191(179-119(17)78-107(5)167(131(179)29)142-52-44-70-197-93-142)180-120(18)79-108(6)168(132(180)30)143-53-45-71-198-94-143)158(88-153(151)188)208-162-65-60-149(100-204-162)174-114(12)84-125(23)185(137(174)35)192(181-121(19)80-109(7)169(133(181)31)144-54-46-72-199-95-144)182-122(20)81-110(8)170(134(182)32)145-55-47-73-200-96-145/h40-100H,101-102H2,1-39H3
InChIKeyLWDCHQROJNUHKV-UHFFFAOYSA-N
XLogP38.11
TPSA191.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002716.85
LogP ≤ 538.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The IUPAC name of [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 88881141) is [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.
What is the SMILES notation for [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The canonical SMILES for [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1ccc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2ccc(Oc3cc4c(cc3Oc3ccc(-c5c(C)cc(C)c(B(c6c(C)cc(C)c(-c7cccnc7)c6C)c6c(C)cc(C)c(-c7cccnc7)c6C)c5C)cn3)C(C)(C)CC43CC(C)(C)c4cc(Oc5ccc(-c6c(C)cc(C)c(B(c7c(C)cc(C)c(-c8cccnc8)c7C)c7c(C)cc(C)c(-c8cccnc8)c7C)c6C)cn5)c(Oc5ccc(-c6c(C)cc(C)c(B(c7c(C)cc(C)c(-c8cccnc8)c7C)c7c(C)cc(C)c(-c8cccnc8)c7C)c6C)cn5)cc43)nc2)c1C.
What is the InChIKey of [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The InChIKey is LWDCHQROJNUHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C188H182B4N12O4/c1-103-56-61-154(126(24)163(103)138-48-40-66-193-89-138)189(175-115(13)74-104(2)164(127(175)25)139-49-41-67-194-90-139)176-116(14)75-111(9)171(128(176)26)146-57-64-161(203-97-146)207-157-87-152-150(85-155(157)205-159-62-58-147(98-201-159)172-112(10)82-123(21)183(135(172)33)190(177-117(15)76-105(3)165(129(177)27)140-50-42-68-195-91-140)178-118(16)77-106(4)166(130(178)28)141-51-43-69-196-92-141)186(36,37)101-188(152)102-187(38,39)151-86-156(206-160-63-59-148(99-202-160)173-113(11)83-124(22)184(136(173)34)191(179-119(17)78-107(5)167(131(179)29)142-52-44-70-197-93-142)180-120(18)79-108(6)168(132(180)30)143-53-45-71-198-94-143)158(88-153(151)188)208-162-65-60-149(100-204-162)174-114(12)84-125(23)185(137(174)35)192(181-121(19)80-109(7)169(133(181)31)144-54-46-72-199-95-144)182-122(20)81-110(8)170(134(182)32)145-55-47-73-200-96-145/h40-100H,101-102H2,1-39H3.
What are the key properties of [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
[3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane has a molecular weight of 2716.85 g/mol, XLogP of 38.11, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[5',6'-bis[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-6-[[5-[3-[(2,4-dimethyl-3-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is sourced from PubChem (CID 88881141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).