dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane

C98H65B2Br5F6K2O12 — CID 158844490

IUPACdipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane
SMILESBrB(Br)Br.COc1cc2ccccc2cc1-c1cc(F)c(-c2cc3ccccc3cc2OC)cc1F.COc1cc2ccccc2cc1B(O)O.Fc1cc(Br)c(F)cc1Br.O=CO[O-].Oc1cc2ccccc2cc1-c1cc(F)c(-c2cc3ccccc3cc2O)cc1F.[H-].[K+].[K+].c1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3ccccc3cc12
InChIInChI=1S/C28H20F2O2.C26H16F2O2.C26H14O2.C11H11BO3.C6H2Br2F2.CH2O3.BBr3.2K.H/c1-31-27-13-19-9-5-3-7-17(19)11-23(27)21-15-26(30)22(16-25(21)29)24-12-18-8-4-6-10-20(18)14-28(24)32-2;27-23-14-20(22-10-16-6-2-4-8-18(16)12-26(22)30)24(28)13-19(23)21-9-15-5-1-3-7-17(15)11-25(21)29;1-3-7-17-11-23-19(9-15(17)5-1)21-13-26-22(14-25(21)27-23)20-10-16-6-2-4-8-18(16)12-24(20)28-26;1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14;7-3-1-5(9)4(8)2-6(3)10;2-1-4-3;2-1(3)4;;;/h3-16H,1-2H3;1-14,29-30H;1-14H;2-7,13-14H,1H3;1-2H;1,3H;;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyTWYKWRWLZWWVMD-UHFFFAOYSA-M
MW2047.91 g/mol
LogP21.16
Rot. Bonds9

About dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane

dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane (PubChem CID 158844490) has the molecular formula C98H65B2Br5F6K2O12 and a molecular weight of 2047.91 g/mol. Its IUPAC name is dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane.

Molecular Properties

Compound Namedipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane
PubChem CID158844490
Molecular FormulaC98H65B2Br5F6K2O12
Molecular Weight2047.91 g/mol
Exact Mass2041.98
IUPAC Namedipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane
SMILESBrB(Br)Br.COc1cc2ccccc2cc1-c1cc(F)c(-c2cc3ccccc3cc2OC)cc1F.COc1cc2ccccc2cc1B(O)O.Fc1cc(Br)c(F)cc1Br.O=CO[O-].Oc1cc2ccccc2cc1-c1cc(F)c(-c2cc3ccccc3cc2O)cc1F.[H-].[K+].[K+].c1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3ccccc3cc12
InChIInChI=1S/C28H20F2O2.C26H16F2O2.C26H14O2.C11H11BO3.C6H2Br2F2.CH2O3.BBr3.2K.H/c1-31-27-13-19-9-5-3-7-17(19)11-23(27)21-15-26(30)22(16-25(21)29)24-12-18-8-4-6-10-20(18)14-28(24)32-2;27-23-14-20(22-10-16-6-2-4-8-18(16)12-26(22)30)24(28)13-19(23)21-9-15-5-1-3-7-17(15)11-25(21)29;1-3-7-17-11-23-19(9-15(17)5-1)21-13-26-22(14-25(21)27-23)20-10-16-6-2-4-8-18(16)12-24(20)28-26;1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14;7-3-1-5(9)4(8)2-6(3)10;2-1-4-3;2-1(3)4;;;/h3-16H,1-2H3;1-14,29-30H;1-14H;2-7,13-14H,1H3;1-2H;1,3H;;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyTWYKWRWLZWWVMD-UHFFFAOYSA-M
XLogP21.16
TPSA184.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.91
LogP ≤ 521.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane with MolForge

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Related Compounds

2,7-bis(4-chloro-2-fluorophenyl)-3,6-dimethoxynaphthalene;3,6-bis(4-chloro-2-fluorophenyl)naphthalene-2,7-diol;dichloromethane;tribromoborane
CID 163765354
3-(3-chloro-2-fluorophenyl)-2-methoxyphenanthrene;3-(3-chloro-2-fluorophenyl)phenanthren-2-ol;tribromoborane
CID 158584451
dipotassium;1-bromo-3-methoxybenzene;hydride;methane;1-methoxy-3-phenylbenzene;oxido formate;phenylboronic acid
CID 159439772
12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid
CID 153454258
4-bromo-2-fluoro-5-hydroxybenzaldehyde;4-bromo-2-fluoro-5-methoxybenzaldehyde
CID 160822889
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;6-chloro-3-(2-fluorophenyl)-2-methoxynaphthalene;6-chloro-3-(2-fluorophenyl)naphthalen-2-ol;6-chloro-3-iodo-2-methoxynaphthalene;chloromethane;9-chloronaphtho[2,3-b][1]benzofuran;(2-fluorophenyl)boronic acid;2-(3-naphtho[2,3-b][1]benzofuran-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162199228
[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
CID 135042244
6-bromo-7-methoxybenzo[7]annulen-9-one
CID 121011768
8-methoxy-9-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[2,3-b][1]benzofuran
CID 142428658
4-bromo-5-fluoro-2-methoxyphenol;formaldehyde
CID 174569223
6-bromo-7-methoxynaphthalen-2-ol
CID 15469120
dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile
CID 161407016

Frequently Asked Questions

What is the IUPAC name of dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane?
The IUPAC name of dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane (CID 158844490) is dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane.
What is the SMILES notation for dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane?
The canonical SMILES for dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane is BrB(Br)Br.COc1cc2ccccc2cc1-c1cc(F)c(-c2cc3ccccc3cc2OC)cc1F.COc1cc2ccccc2cc1B(O)O.Fc1cc(Br)c(F)cc1Br.O=CO[O-].Oc1cc2ccccc2cc1-c1cc(F)c(-c2cc3ccccc3cc2O)cc1F.[H-].[K+].[K+].c1ccc2cc3c(cc2c1)oc1cc2c(cc13)oc1cc3ccccc3cc12.
What is the InChIKey of dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane?
The InChIKey is TWYKWRWLZWWVMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H20F2O2.C26H16F2O2.C26H14O2.C11H11BO3.C6H2Br2F2.CH2O3.BBr3.2K.H/c1-31-27-13-19-9-5-3-7-17(19)11-23(27)21-15-26(30)22(16-25(21)29)24-12-18-8-4-6-10-20(18)14-28(24)32-2;27-23-14-20(22-10-16-6-2-4-8-18(16)12-26(22)30)24(28)13-19(23)21-9-15-5-1-3-7-17(15)11-25(21)29;1-3-7-17-11-23-19(9-15(17)5-1)21-13-26-22(14-25(21)27-23)20-10-16-6-2-4-8-18(16)12-24(20)28-26;1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14;7-3-1-5(9)4(8)2-6(3)10;2-1-4-3;2-1(3)4;;;/h3-16H,1-2H3;1-14,29-30H;1-14H;2-7,13-14H,1H3;1-2H;1,3H;;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane?
dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane has a molecular weight of 2047.91 g/mol, XLogP of 21.16, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane is sourced from PubChem (CID 158844490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).