4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine

C67H60N6O3 — CID 102201666

IUPAC4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCC(C)(C)c1cc(COc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(COc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c1O2
InChIInChI=1S/C67H60N6O3/c1-65(2,3)49-33-47(41-74-51-25-21-43(22-26-51)45-35-59(55-17-9-13-29-68-55)72-60(36-45)56-18-10-14-30-69-56)63-53(39-49)67(7,8)54-40-50(66(4,5)6)34-48(64(54)76-63)42-75-52-27-23-44(24-28-52)46-37-61(57-19-11-15-31-70-57)73-62(38-46)58-20-12-16-32-71-58/h9-40H,41-42H2,1-8H3
InChIKeyZBGKVODYFZXHQY-UHFFFAOYSA-N
MW997.26 g/mol
LogP16.24
Rot. Bonds12

About 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 102201666) has the molecular formula C67H60N6O3 and a molecular weight of 997.26 g/mol. Its IUPAC name is 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID102201666
Molecular FormulaC67H60N6O3
Molecular Weight997.26 g/mol
Exact Mass996.47
IUPAC Name4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESCC(C)(C)c1cc(COc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(COc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c1O2
InChIInChI=1S/C67H60N6O3/c1-65(2,3)49-33-47(41-74-51-25-21-43(22-26-51)45-35-59(55-17-9-13-29-68-55)72-60(36-45)56-18-10-14-30-69-56)63-53(39-49)67(7,8)54-40-50(66(4,5)6)34-48(64(54)76-63)42-75-52-27-23-44(24-28-52)46-37-61(57-19-11-15-31-70-57)73-62(38-46)58-20-12-16-32-71-58/h9-40H,41-42H2,1-8H3
InChIKeyZBGKVODYFZXHQY-UHFFFAOYSA-N
XLogP16.24
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.26
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(quinolin-7-ylmethyl)piperidin-3-amine
CID 23647858
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide
CID 11490690
4-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline bromide
CID 44276661
4-[(R)-[(1S,2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline bromide
CID 44276740
2,4-dipyridin-2-yl-5H-chromeno[4,3-b]pyridine
CID 53377306
N,N-bis(pyridin-2-ylmethyl)-1-[16-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-4-yl]methanamine
CID 155522972
N,N-bis(pyridin-2-ylmethyl)-1-[17-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-4-yl]methanamine
CID 155559938
Ethanol, 2-(4-[2,2':6',2''-terpyridin]-4'-ylphenoxy)-
CID 368990
4-phenyl-2-pyridin-2-yl-5H-chromeno[4,3-b]pyridine
CID 53377304
2-pyridin-2-yl-4-pyridin-3-yl-5H-chromeno[4,3-b]pyridine
CID 53377305

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine (CID 102201666) is 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine is CC(C)(C)c1cc(COc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(COc3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c1O2.
What is the InChIKey of 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is ZBGKVODYFZXHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60N6O3/c1-65(2,3)49-33-47(41-74-51-25-21-43(22-26-51)45-35-59(55-17-9-13-29-68-55)72-60(36-45)56-18-10-14-30-69-56)63-53(39-49)67(7,8)54-40-50(66(4,5)6)34-48(64(54)76-63)42-75-52-27-23-44(24-28-52)46-37-61(57-19-11-15-31-70-57)73-62(38-46)58-20-12-16-32-71-58/h9-40H,41-42H2,1-8H3.
What are the key properties of 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 997.26 g/mol, XLogP of 16.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,7-ditert-butyl-5-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]methyl]-9,9-dimethylxanthen-4-yl]methoxy]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 102201666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).