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

C189H184B4N12O4 — CID 58273376

IUPACbis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(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)C3(CC4(C)C)CC(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/C189H184B4N12O4/c1-103-73-115(13)175(127(25)163(103)139-49-41-65-194-89-139)190(176-116(14)74-104(2)164(128(176)26)140-50-42-66-195-90-140)183-123(21)81-111(9)171(135(183)33)147-57-61-159(202-97-147)206-155-85-151-153(87-157(155)208-161-63-59-149(99-204-161)173-113(11)83-125(23)185(137(173)35)192(179-119(17)77-107(5)167(131(179)29)143-53-45-69-198-93-143)180-120(18)78-108(6)168(132(180)30)144-54-46-70-199-94-144)189(101-187(151,37)38)102-188(39,40)152-86-156(207-160-62-58-148(98-203-160)172-112(10)82-124(22)184(136(172)34)191(177-117(15)75-105(3)165(129(177)27)141-51-43-67-196-91-141)178-118(16)76-106(4)166(130(178)28)142-52-44-68-197-92-142)158(88-154(152)189)209-162-64-60-150(100-205-162)174-114(12)84-126(24)186(138(174)36)193(181-121(19)79-109(7)169(133(181)31)145-55-47-71-200-95-145)182-122(20)80-110(8)170(134(182)32)146-56-48-72-201-96-146/h41-100H,101-102H2,1-40H3
InChIKeyQVJFINODVKNURB-UHFFFAOYSA-N
MW2730.88 g/mol
LogP38.42
Rot. Bonds32

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

bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane (PubChem CID 58273376) has the molecular formula C189H184B4N12O4 and a molecular weight of 2730.88 g/mol. Its IUPAC name is bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane.

Molecular Properties

Compound Namebis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane
PubChem CID58273376
Molecular FormulaC189H184B4N12O4
Molecular Weight2730.88 g/mol
Exact Mass2729.49
IUPAC Namebis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(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)C3(CC4(C)C)CC(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/C189H184B4N12O4/c1-103-73-115(13)175(127(25)163(103)139-49-41-65-194-89-139)190(176-116(14)74-104(2)164(128(176)26)140-50-42-66-195-90-140)183-123(21)81-111(9)171(135(183)33)147-57-61-159(202-97-147)206-155-85-151-153(87-157(155)208-161-63-59-149(99-204-161)173-113(11)83-125(23)185(137(173)35)192(179-119(17)77-107(5)167(131(179)29)143-53-45-69-198-93-143)180-120(18)78-108(6)168(132(180)30)144-54-46-70-199-94-144)189(101-187(151,37)38)102-188(39,40)152-86-156(207-160-62-58-148(98-203-160)172-112(10)82-124(22)184(136(172)34)191(177-117(15)75-105(3)165(129(177)27)141-51-43-67-196-91-141)178-118(16)76-106(4)166(130(178)28)142-52-44-68-197-92-142)158(88-154(152)189)209-162-64-60-150(100-205-162)174-114(12)84-126(24)186(138(174)36)193(181-121(19)79-109(7)169(133(181)31)145-55-47-71-200-95-145)182-122(20)80-110(8)170(134(182)32)146-56-48-72-201-96-146/h41-100H,101-102H2,1-40H3
InChIKeyQVJFINODVKNURB-UHFFFAOYSA-N
XLogP38.42
TPSA191.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002730.88
LogP ≤ 538.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane?
The IUPAC name of bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane (CID 58273376) is bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane.
What is the SMILES notation for bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane?
The canonical SMILES for bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane is Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(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)C3(CC4(C)C)CC(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 bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane?
The InChIKey is QVJFINODVKNURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C189H184B4N12O4/c1-103-73-115(13)175(127(25)163(103)139-49-41-65-194-89-139)190(176-116(14)74-104(2)164(128(176)26)140-50-42-66-195-90-140)183-123(21)81-111(9)171(135(183)33)147-57-61-159(202-97-147)206-155-85-151-153(87-157(155)208-161-63-59-149(99-204-161)173-113(11)83-125(23)185(137(173)35)192(179-119(17)77-107(5)167(131(179)29)143-53-45-69-198-93-143)180-120(18)78-108(6)168(132(180)30)144-54-46-70-199-94-144)189(101-187(151,37)38)102-188(39,40)152-86-156(207-160-62-58-148(98-203-160)172-112(10)82-124(22)184(136(172)34)191(177-117(15)75-105(3)165(129(177)27)141-51-43-67-196-91-141)178-118(16)76-106(4)166(130(178)28)142-52-44-68-197-92-142)158(88-154(152)189)209-162-64-60-150(100-205-162)174-114(12)84-126(24)186(138(174)36)193(181-121(19)79-109(7)169(133(181)31)145-55-47-71-200-95-145)182-122(20)80-110(8)170(134(182)32)146-56-48-72-201-96-146/h41-100H,101-102H2,1-40H3.
What are the key properties of bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane?
bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane has a molecular weight of 2730.88 g/mol, XLogP of 38.42, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)-[2,4,6-trimethyl-3-[6-[[5',6,6'-tris[[5-[3-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl]oxy]-3-pyridinyl]phenyl]borane is sourced from PubChem (CID 58273376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).