2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine

C69H78N4O5 — CID 10996745

IUPAC2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]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)COC2
InChIInChI=1S/C69H78N4O5/c1-66(2,3)54-32-46-29-47-33-55(67(4,5)6)35-49(63(47)76-43-59-22-14-18-26-71-59)31-51-37-57(69(10,11)12)39-53(65(51)78-45-61-24-16-20-28-73-61)41-74-40-52-38-56(68(7,8)9)36-50(64(52)77-44-60-23-15-19-27-72-60)30-48(34-54)62(46)75-42-58-21-13-17-25-70-58/h13-28,32-39H,29-31,40-45H2,1-12H3
InChIKeyVOUSGBBCELPZBR-UHFFFAOYSA-N
MW1043.41 g/mol
LogP15.58
Rot. Bonds12

About 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine

2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine (PubChem CID 10996745) has the molecular formula C69H78N4O5 and a molecular weight of 1043.41 g/mol. Its IUPAC name is 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine
PubChem CID10996745
Molecular FormulaC69H78N4O5
Molecular Weight1043.41 g/mol
Exact Mass1042.60
IUPAC Name2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]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)COC2
InChIInChI=1S/C69H78N4O5/c1-66(2,3)54-32-46-29-47-33-55(67(4,5)6)35-49(63(47)76-43-59-22-14-18-26-71-59)31-51-37-57(69(10,11)12)39-53(65(51)78-45-61-24-16-20-28-73-61)41-74-40-52-38-56(68(7,8)9)36-50(64(52)77-44-60-23-15-19-27-72-60)30-48(34-54)62(46)75-42-58-21-13-17-25-70-58/h13-28,32-39H,29-31,40-45H2,1-12H3
InChIKeyVOUSGBBCELPZBR-UHFFFAOYSA-N
XLogP15.58
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.41
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine?
The IUPAC name of 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine (CID 10996745) is 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine.
What is the SMILES notation for 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine?
The canonical SMILES for 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]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)COC2.
What is the InChIKey of 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine?
The InChIKey is VOUSGBBCELPZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78N4O5/c1-66(2,3)54-32-46-29-47-33-55(67(4,5)6)35-49(63(47)76-43-59-22-14-18-26-71-59)31-51-37-57(69(10,11)12)39-53(65(51)78-45-61-24-16-20-28-73-61)41-74-40-52-38-56(68(7,8)9)36-50(64(52)77-44-60-23-15-19-27-72-60)30-48(34-54)62(46)75-42-58-21-13-17-25-70-58/h13-28,32-39H,29-31,40-45H2,1-12H3.
What are the key properties of 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine?
2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine has a molecular weight of 1043.41 g/mol, XLogP of 15.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,25-tetratert-butyl-27,28,30-tris(pyridin-2-ylmethoxy)-21-oxapentacyclo[21.3.1.13,7.19,13.115,19]triaconta-1(27),3,5,7(30),9(29),10,12,15(28),16,18,23,25-dodecaen-29-yl]oxymethyl]pyridine is sourced from PubChem (CID 10996745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).