4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine

C84H78N6O12 — CID 139131612

IUPAC4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
SMILESCOc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2.COc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2
InChIInChI=1S/2C42H39N3O6/c2*1-46-37-19-31-16-35-23-41(50-26-29-6-12-44-13-7-29)39(48-3)21-33(35)18-36-24-42(51-27-30-8-14-45-15-9-30)38(47-2)20-32(36)17-34(31)22-40(37)49-25-28-4-10-43-11-5-28/h2*4-15,19-24H,16-18,25-27H2,1-3H3
InChIKeyFMUAYDBBLNRLFB-UHFFFAOYSA-N
MW1363.58 g/mol
LogP15.44
Rot. Bonds24

About 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine

4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine (PubChem CID 139131612) has the molecular formula C84H78N6O12 and a molecular weight of 1363.58 g/mol. Its IUPAC name is 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine.

Molecular Properties

Compound Name4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
PubChem CID139131612
Molecular FormulaC84H78N6O12
Molecular Weight1363.58 g/mol
Exact Mass1362.57
IUPAC Name4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
SMILESCOc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2.COc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2
InChIInChI=1S/2C42H39N3O6/c2*1-46-37-19-31-16-35-23-41(50-26-29-6-12-44-13-7-29)39(48-3)21-33(35)18-36-24-42(51-27-30-8-14-45-15-9-30)38(47-2)20-32(36)17-34(31)22-40(37)49-25-28-4-10-43-11-5-28/h2*4-15,19-24H,16-18,25-27H2,1-3H3
InChIKeyFMUAYDBBLNRLFB-UHFFFAOYSA-N
XLogP15.44
TPSA188.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.58
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine with MolForge

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Related Compounds

4-[(R)-2-(3-Benzyloxy-phenyl)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-ethyl]-pyridine
CID 44281889
2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
CID 52951805
2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
CID 52952037
2-[1-[[4-[4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
CID 52952041
Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene hexaiodide
CID 155518310
3-[3,4-Bis(phenylmethoxy)phenyl]-4-(4-ethylphenyl)pyridine
CID 168275431
3-[3,4-Bis(phenylmethoxy)phenyl]-4-(4-methylphenyl)pyridine
CID 168278585
Isoquinolinium, 1-[[4-[5-[(6,7-dimethoxy-2-methyl-1-isoquinoliniumyl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-, dichloride
CID 73052
2-[2-(2-Aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
CID 171037987
2-[[6-[4-(1-adamantyl)phenoxy]-3-pyridinyl]methyl]-6-methoxy-2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-ium bromide
CID 177643434
6-methoxy-2-methyl-2-[[6-(4-phenoxyphenoxy)-3-pyridinyl]methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-ium bromide
CID 177643972

Frequently Asked Questions

What is the IUPAC name of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
The IUPAC name of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine (CID 139131612) is 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine.
What is the SMILES notation for 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
The canonical SMILES for 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine is COc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2.COc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2.
What is the InChIKey of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
The InChIKey is FMUAYDBBLNRLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H39N3O6/c2*1-46-37-19-31-16-35-23-41(50-26-29-6-12-44-13-7-29)39(48-3)21-33(35)18-36-24-42(51-27-30-8-14-45-15-9-30)38(47-2)20-32(36)17-34(31)22-40(37)49-25-28-4-10-43-11-5-28/h2*4-15,19-24H,16-18,25-27H2,1-3H3.
What are the key properties of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine has a molecular weight of 1363.58 g/mol, XLogP of 15.44, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine is sourced from PubChem (CID 139131612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).