2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine

C76H92N4O4 — CID 101213523

IUPAC2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(-c3cccc(C)n3)n1)C2
InChIInChI=1S/C76H92N4O4/c1-17-19-33-81-69-51-35-55-43-61(75(11,12)13)45-57(71(55)83-47-63-27-23-31-67(79-63)65-29-21-25-49(3)77-65)37-53-41-60(74(8,9)10)42-54(70(53)82-34-20-18-2)38-58-46-62(76(14,15)16)44-56(36-52(69)40-59(39-51)73(5,6)7)72(58)84-48-64-28-24-32-68(80-64)66-30-22-26-50(4)78-66/h21-32,39-46H,17-20,33-38,47-48H2,1-16H3
InChIKeyPJKACPSKWUZZFX-UHFFFAOYSA-N
MW1125.60 g/mol
LogP18.60
Rot. Bonds16

About 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine

2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine (PubChem CID 101213523) has the molecular formula C76H92N4O4 and a molecular weight of 1125.60 g/mol. Its IUPAC name is 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine.

Molecular Properties

Compound Name2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine
PubChem CID101213523
Molecular FormulaC76H92N4O4
Molecular Weight1125.60 g/mol
Exact Mass1124.71
IUPAC Name2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine
SMILESCCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(-c3cccc(C)n3)n1)C2
InChIInChI=1S/C76H92N4O4/c1-17-19-33-81-69-51-35-55-43-61(75(11,12)13)45-57(71(55)83-47-63-27-23-31-67(79-63)65-29-21-25-49(3)77-65)37-53-41-60(74(8,9)10)42-54(70(53)82-34-20-18-2)38-58-46-62(76(14,15)16)44-56(36-52(69)40-59(39-51)73(5,6)7)72(58)84-48-64-28-24-32-68(80-64)66-30-22-26-50(4)78-66/h21-32,39-46H,17-20,33-38,47-48H2,1-16H3
InChIKeyPJKACPSKWUZZFX-UHFFFAOYSA-N
XLogP18.60
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.60
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine?
The IUPAC name of 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine (CID 101213523) is 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine.
What is the SMILES notation for 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine?
The canonical SMILES for 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine is CCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(C(C)(C)C)cc(c1OCCCC)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(-c3cccc(C)n3)n1)C2.
What is the InChIKey of 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine?
The InChIKey is PJKACPSKWUZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92N4O4/c1-17-19-33-81-69-51-35-55-43-61(75(11,12)13)45-57(71(55)83-47-63-27-23-31-67(79-63)65-29-21-25-49(3)77-65)37-53-41-60(74(8,9)10)42-54(70(53)82-34-20-18-2)38-58-46-62(76(14,15)16)44-56(36-52(69)40-59(39-51)73(5,6)7)72(58)84-48-64-28-24-32-68(80-64)66-30-22-26-50(4)78-66/h21-32,39-46H,17-20,33-38,47-48H2,1-16H3.
What are the key properties of 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine?
2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine has a molecular weight of 1125.60 g/mol, XLogP of 18.60, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[26,28-dibutoxy-5,11,17,23-tetratert-butyl-27-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-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]-6-(6-methyl-2-pyridinyl)pyridine is sourced from PubChem (CID 101213523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).