4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine

C72H84N4O4 — CID 101433468

IUPAC4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine
SMILESCC(C)(C)c1cc2c(OCc3ccncc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)CCCc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)CCC2
InChIInChI=1S/C72H84N4O4/c1-69(2,3)61-37-53-15-13-16-54-38-63(71(7,8)9)43-59(67(54)79-47-51-23-31-75-32-24-51)36-60-44-64(72(10,11)12)40-56(68(60)80-48-52-25-33-76-34-26-52)18-14-17-55-39-62(70(4,5)6)42-58(66(55)78-46-50-21-29-74-30-22-50)35-57(41-61)65(53)77-45-49-19-27-73-28-20-49/h19-34,37-44H,13-18,35-36,45-48H2,1-12H3
InChIKeyGXJYCDKUKDISKW-UHFFFAOYSA-N
MW1069.49 g/mol
LogP16.62
Rot. Bonds12

About 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine

4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine (PubChem CID 101433468) has the molecular formula C72H84N4O4 and a molecular weight of 1069.49 g/mol. Its IUPAC name is 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine.

Molecular Properties

Compound Name4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine
PubChem CID101433468
Molecular FormulaC72H84N4O4
Molecular Weight1069.49 g/mol
Exact Mass1068.65
IUPAC Name4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine
SMILESCC(C)(C)c1cc2c(OCc3ccncc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)CCCc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)CCC2
InChIInChI=1S/C72H84N4O4/c1-69(2,3)61-37-53-15-13-16-54-38-63(71(7,8)9)43-59(67(54)79-47-51-23-31-75-32-24-51)36-60-44-64(72(10,11)12)40-56(68(60)80-48-52-25-33-76-34-26-52)18-14-17-55-39-62(70(4,5)6)42-58(66(55)78-46-50-21-29-74-30-22-50)35-57(41-61)65(53)77-45-49-19-27-73-28-20-49/h19-34,37-44H,13-18,35-36,45-48H2,1-12H3
InChIKeyGXJYCDKUKDISKW-UHFFFAOYSA-N
XLogP16.62
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.49
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine?
The IUPAC name of 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine (CID 101433468) is 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine.
What is the SMILES notation for 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine?
The canonical SMILES for 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine is CC(C)(C)c1cc2c(OCc3ccncc3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)CCCc1cc(C(C)(C)C)cc(c1OCc1ccncc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccncc1)CCC2.
What is the InChIKey of 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine?
The InChIKey is GXJYCDKUKDISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84N4O4/c1-69(2,3)61-37-53-15-13-16-54-38-63(71(7,8)9)43-59(67(54)79-47-51-23-31-75-32-24-51)36-60-44-64(72(10,11)12)40-56(68(60)80-48-52-25-33-76-34-26-52)18-14-17-55-39-62(70(4,5)6)42-58(66(55)78-46-50-21-29-74-30-22-50)35-57(41-61)65(53)77-45-49-19-27-73-28-20-49/h19-34,37-44H,13-18,35-36,45-48H2,1-12H3.
What are the key properties of 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine?
4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine has a molecular weight of 1069.49 g/mol, XLogP of 16.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,13,19,27-tetratert-butyl-30,31,32-tris(pyridin-4-ylmethoxy)-29-pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaenyl]oxymethyl]pyridine is sourced from PubChem (CID 101433468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).