2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine

C68H76N4O4 — CID 15163579

IUPAC2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
SMILESCC(C)(C)c1cc2c(OCc3ccccn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2
InChIInChI=1S/C68H76N4O4/c1-65(2,3)53-33-45-29-47-35-54(66(4,5)6)37-49(62(47)74-42-58-22-14-18-26-70-58)31-51-39-56(68(10,11)12)40-52(64(51)76-44-60-24-16-20-28-72-60)32-50-38-55(67(7,8)9)36-48(63(50)75-43-59-23-15-19-27-71-59)30-46(34-53)61(45)73-41-57-21-13-17-25-69-57/h13-28,33-40H,29-32,41-44H2,1-12H3
InChIKeyFHXDMUBBDUJJMH-UHFFFAOYSA-N
MW1013.38 g/mol
LogP15.45
Rot. Bonds12

About 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine

2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine (PubChem CID 15163579) has the molecular formula C68H76N4O4 and a molecular weight of 1013.38 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine.

Molecular Properties

Compound Name2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
PubChem CID15163579
Molecular FormulaC68H76N4O4
Molecular Weight1013.38 g/mol
Exact Mass1012.59
IUPAC Name2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine
SMILESCC(C)(C)c1cc2c(OCc3ccccn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2
InChIInChI=1S/C68H76N4O4/c1-65(2,3)53-33-45-29-47-35-54(66(4,5)6)37-49(62(47)74-42-58-22-14-18-26-70-58)31-51-39-56(68(10,11)12)40-52(64(51)76-44-60-24-16-20-28-72-60)32-50-38-55(67(7,8)9)36-48(63(50)75-43-59-23-15-19-27-71-59)30-46(34-53)61(45)73-41-57-21-13-17-25-69-57/h13-28,33-40H,29-32,41-44H2,1-12H3
InChIKeyFHXDMUBBDUJJMH-UHFFFAOYSA-N
XLogP15.45
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.38
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine with MolForge

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Related Compounds

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-[(R)-[(1S,2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-6-methoxyquinoline bromide
CID 44276649
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-[(S)-[(1S,2R,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline bromide
CID 44276675
4-[(R)-[(1S,2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline bromide
CID 44276682
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
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]-6-methoxyquinoline bromide
CID 44276761
2-[[2-(4-Methoxyphenyl)-4-methylphenoxy]methyl]pyridine
CID 145980993
Hydroquinine 9-phenanthryl ether
CID 10994730
2-[[3-Methoxy-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
CID 145986469
2-[[5-Methoxy-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
CID 145991436
2-[[2-(4-Methoxyphenyl)phenoxy]methyl]pyridine
CID 145992180

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?
The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine (CID 15163579) is 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine.
What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?
The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine is CC(C)(C)c1cc2c(OCc3ccccn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccn1)C2.
What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?
The InChIKey is FHXDMUBBDUJJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76N4O4/c1-65(2,3)53-33-45-29-47-35-54(66(4,5)6)37-49(62(47)74-42-58-22-14-18-26-70-58)31-51-39-56(68(10,11)12)40-52(64(51)76-44-60-24-16-20-28-72-60)32-50-38-55(67(7,8)9)36-48(63(50)75-43-59-23-15-19-27-71-59)30-46(34-53)61(45)73-41-57-21-13-17-25-69-57/h13-28,33-40H,29-32,41-44H2,1-12H3.
What are the key properties of 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine?
2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine has a molecular weight of 1013.38 g/mol, XLogP of 15.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(pyridin-2-ylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]pyridine is sourced from PubChem (CID 15163579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).