potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

C84H116ClIn2KN6O6 — CID 161366920

IUPACpotassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[In](Cl)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/[C@@H]1CCCC[C@H]1/N=C/2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[In](OCc1ccccn1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/[C@H]1CCCC[C@@H]1/N=C/2.[K+].[O-]Cc1ccccn1
InChIInChI=1S/2C36H54N2O2.2C6H6NO.ClH.2In.K/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;2*8-5-6-3-1-2-4-7-6;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;2*1-4H,5H2;1H;;;/q;;2*-1;;2*+3;+1/p-5/b2*37-21+,38-22+;;;;;;/t2*29-,30-;;;;;;/m10....../s1
InChIKeyVPXYFDYCRNLYGU-KQVUDQRNSA-I
MW1610.07 g/mol
LogP16.76
Rot. Bonds4

About potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene

potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene (PubChem CID 161366920) has the molecular formula C84H116ClIn2KN6O6 and a molecular weight of 1610.07 g/mol. Its IUPAC name is potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene.

Molecular Properties

Compound Namepotassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
PubChem CID161366920
Molecular FormulaC84H116ClIn2KN6O6
Molecular Weight1610.07 g/mol
Exact Mass1608.64
IUPAC Namepotassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[In](Cl)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/[C@@H]1CCCC[C@H]1/N=C/2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[In](OCc1ccccn1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/[C@H]1CCCC[C@@H]1/N=C/2.[K+].[O-]Cc1ccccn1
InChIInChI=1S/2C36H54N2O2.2C6H6NO.ClH.2In.K/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;2*8-5-6-3-1-2-4-7-6;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;2*1-4H,5H2;1H;;;/q;;2*-1;;2*+3;+1/p-5/b2*37-21+,38-22+;;;;;;/t2*29-,30-;;;;;;/m10....../s1
InChIKeyVPXYFDYCRNLYGU-KQVUDQRNSA-I
XLogP16.76
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.07
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene with MolForge

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Related Compounds

Tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexane;octakis(propan-2-olate);tetrakis(titanium(4+))
CID 139039283
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(propan-2-olate);zirconium(4+)
CID 139039285
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139039286
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
CID 139063996
Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
[2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2-ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl-6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate
CID 139083818
dizinc;acetonitrile;bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(3-[(2R)-1-methylpyrrolidin-2-yl]pyridine)
CID 139127793
dizinc;2-tert-butyl-6-[[2,4,5-tris[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 139127794
(7) Ti(OPy)2(DPE)2
CID 139128837
(10) Ti(OPy)2(oPP)2
CID 139128838
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839

Frequently Asked Questions

What is the IUPAC name of potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
The IUPAC name of potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene (CID 161366920) is potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene.
What is the SMILES notation for potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
The canonical SMILES for potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[In](Cl)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/[C@@H]1CCCC[C@H]1/N=C/2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[In](OCc1ccccn1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/[C@H]1CCCC[C@@H]1/N=C/2.[K+].[O-]Cc1ccccn1.
What is the InChIKey of potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
The InChIKey is VPXYFDYCRNLYGU-KQVUDQRNSA-I. The full InChI is InChI=1S/2C36H54N2O2.2C6H6NO.ClH.2In.K/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;2*8-5-6-3-1-2-4-7-6;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;2*1-4H,5H2;1H;;;/q;;2*-1;;2*+3;+1/p-5/b2*37-21+,38-22+;;;;;;/t2*29-,30-;;;;;;/m10....../s1.
What are the key properties of potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene?
potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene has a molecular weight of 1610.07 g/mol, XLogP of 16.76, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene is sourced from PubChem (CID 161366920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).