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

C186H178B4N12O4 — CID 58273383

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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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)cc1B(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(CCc5cc(Oc6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cn6)c(Oc6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cn6)cc53)CC4(C)C)nc2)c1C
InChIInChI=1S/C186H178B4N12O4/c1-102-72-103(2)154(85-150(102)138-46-38-64-191-89-138)187(174-115(14)73-104(3)163(126(174)25)139-47-39-65-192-90-139)175-116(15)74-111(10)170(127(175)26)146-55-60-161(201-97-146)205-157-87-152-153(88-158(157)206-162-61-57-149(100-202-162)173-114(13)83-125(24)184(136(173)35)190(180-121(20)79-109(8)168(132(180)31)144-52-44-70-197-95-144)181-122(21)80-110(9)169(133(181)32)145-53-45-71-198-96-145)186(101-185(152,36)37)63-62-137-84-155(203-159-58-54-147(98-199-159)171-112(11)81-123(22)182(134(171)33)188(176-117(16)75-105(4)164(128(176)27)140-48-40-66-193-91-140)177-118(17)76-106(5)165(129(177)28)141-49-41-67-194-92-141)156(86-151(137)186)204-160-59-56-148(99-200-160)172-113(12)82-124(23)183(135(172)34)189(178-119(18)77-107(6)166(130(178)29)142-50-42-68-195-93-142)179-120(19)78-108(7)167(131(179)30)143-51-43-69-196-94-143/h38-61,64-100H,62-63,101H2,1-37H3
InChIKeyABOQMBMSSNTGQC-UHFFFAOYSA-N
MW2688.80 g/mol
LogP37.37
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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-2H-indene]-5-yl]oxy-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 58273383) has the molecular formula C186H178B4N12O4 and a molecular weight of 2688.80 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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-2H-indene]-5-yl]oxy-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
PubChem CID58273383
Molecular FormulaC186H178B4N12O4
Molecular Weight2688.80 g/mol
Exact Mass2687.45
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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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)cc1B(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(CCc5cc(Oc6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cn6)c(Oc6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cn6)cc53)CC4(C)C)nc2)c1C
InChIInChI=1S/C186H178B4N12O4/c1-102-72-103(2)154(85-150(102)138-46-38-64-191-89-138)187(174-115(14)73-104(3)163(126(174)25)139-47-39-65-192-90-139)175-116(15)74-111(10)170(127(175)26)146-55-60-161(201-97-146)205-157-87-152-153(88-158(157)206-162-61-57-149(100-202-162)173-114(13)83-125(24)184(136(173)35)190(180-121(20)79-109(8)168(132(180)31)144-52-44-70-197-95-144)181-122(21)80-110(9)169(133(181)32)145-53-45-71-198-96-145)186(101-185(152,36)37)63-62-137-84-155(203-159-58-54-147(98-199-159)171-112(11)81-123(22)182(134(171)33)188(176-117(16)75-105(4)164(128(176)27)140-48-40-66-193-91-140)177-118(17)76-106(5)165(129(177)28)141-49-41-67-194-92-141)156(86-151(137)186)204-160-59-56-148(99-200-160)172-113(12)82-124(23)183(135(172)34)189(178-119(18)77-107(6)166(130(178)29)142-50-42-68-195-93-142)179-120(19)78-108(7)167(131(179)30)143-51-43-69-196-94-143/h38-61,64-100H,62-63,101H2,1-37H3
InChIKeyABOQMBMSSNTGQC-UHFFFAOYSA-N
XLogP37.37
TPSA191.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002688.80
LogP ≤ 537.37
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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-2H-indene]-5-yl]oxy-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 58273383) 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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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)cc1B(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(CCc5cc(Oc6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cn6)c(Oc6ccc(-c7c(C)cc(C)c(B(c8c(C)cc(C)c(-c9cccnc9)c8C)c8c(C)cc(C)c(-c9cccnc9)c8C)c7C)cn6)cc53)CC4(C)C)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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-2H-indene]-5-yl]oxy-3-pyridinyl]-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The InChIKey is ABOQMBMSSNTGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C186H178B4N12O4/c1-102-72-103(2)154(85-150(102)138-46-38-64-191-89-138)187(174-115(14)73-104(3)163(126(174)25)139-47-39-65-192-90-139)175-116(15)74-111(10)170(127(175)26)146-55-60-161(201-97-146)205-157-87-152-153(88-158(157)206-162-61-57-149(100-202-162)173-114(13)83-125(24)184(136(173)35)190(180-121(20)79-109(8)168(132(180)31)144-52-44-70-197-95-144)181-122(21)80-110(9)169(133(181)32)145-53-45-71-198-96-145)186(101-185(152,36)37)63-62-137-84-155(203-159-58-54-147(98-199-159)171-112(11)81-123(22)182(134(171)33)188(176-117(16)75-105(4)164(128(176)27)140-48-40-66-193-91-140)177-118(17)76-106(5)165(129(177)28)141-49-41-67-194-92-141)156(86-151(137)186)204-160-59-56-148(99-200-160)172-113(12)82-124(23)183(135(172)34)189(178-119(18)77-107(6)166(130(178)29)142-50-42-68-195-93-142)179-120(19)78-108(7)167(131(179)30)143-51-43-69-196-94-143/h38-61,64-100H,62-63,101H2,1-37H3.
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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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 2688.80 g/mol, XLogP of 37.37, 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-5-pyridin-3-ylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl]-2,4,6-trimethylphenyl]-2-pyridinyl]oxy]-1',1'-dimethylspiro[1,2-dihydroindene-3,3'-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 58273383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).