tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid

C64H68N4O12 — CID 139205242

IUPACtetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid
SMILESCC(C)Oc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OC(C)C)Cc1cc(C(=O)O)cc(c1OC(C)C)Cc1cc(C(=O)O)cc(c1OC(C)C)C2.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C44H48O12.4C5H5N/c1-21(2)53-37-25-9-27-15-34(42(47)48)17-29(38(27)54-22(3)4)11-31-19-36(44(51)52)20-32(40(31)56-24(7)8)12-30-18-35(43(49)50)16-28(39(30)55-23(5)6)10-26(37)14-33(13-25)41(45)46;4*1-2-4-6-5-3-1/h13-24H,9-12H2,1-8H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);4*1-5H
InChIKeyJAGCNGCPOVOSQM-UHFFFAOYSA-N
MW1085.26 g/mol
LogP12.63
Rot. Bonds12

About tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid

tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid (PubChem CID 139205242) has the molecular formula C64H68N4O12 and a molecular weight of 1085.26 g/mol. Its IUPAC name is tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid.

Molecular Properties

Compound Nametetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid
PubChem CID139205242
Molecular FormulaC64H68N4O12
Molecular Weight1085.26 g/mol
Exact Mass1084.48
IUPAC Nametetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid
SMILESCC(C)Oc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OC(C)C)Cc1cc(C(=O)O)cc(c1OC(C)C)Cc1cc(C(=O)O)cc(c1OC(C)C)C2.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C44H48O12.4C5H5N/c1-21(2)53-37-25-9-27-15-34(42(47)48)17-29(38(27)54-22(3)4)11-31-19-36(44(51)52)20-32(40(31)56-24(7)8)12-30-18-35(43(49)50)16-28(39(30)55-23(5)6)10-26(37)14-33(13-25)41(45)46;4*1-2-4-6-5-3-1/h13-24H,9-12H2,1-8H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);4*1-5H
InChIKeyJAGCNGCPOVOSQM-UHFFFAOYSA-N
XLogP12.63
TPSA237.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.26
LogP ≤ 512.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid with MolForge

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Related Compounds

11-(Pyridin-3-ylmethylimino)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10382877
11-(2-Pyridin-3-yl-ethylidene)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 44209424
(E)-7-(4-{3-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-benzyloxy}-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 10258999
2-Propen-1-one, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, (Z)-2-butenedioate (2:1)
CID 6446754
3,5-Dimethyl-4-[(pyridin-3-yl)methoxy]benzoic acid
CID 16769933
Tetrasodium;2-[11,17,23-tris(carboxylatomethyl)-26,28-dihydroxy-25,27-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5-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]acetate
CID 57392221
(11E)-11-(2-pyridin-3-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10450117
Tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]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-dodecaene-5,11,17,23-tetracarboxylate
CID 71594002
ethyl 4-hydroxy-3,5-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzoate
CID 66550366
2,3-Difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid
CID 54299132
4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58407008
4-(2-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58407450

Frequently Asked Questions

What is the IUPAC name of tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid?
The IUPAC name of tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid (CID 139205242) is tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid.
What is the SMILES notation for tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid?
The canonical SMILES for tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid is CC(C)Oc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OC(C)C)Cc1cc(C(=O)O)cc(c1OC(C)C)Cc1cc(C(=O)O)cc(c1OC(C)C)C2.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid?
The InChIKey is JAGCNGCPOVOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O12.4C5H5N/c1-21(2)53-37-25-9-27-15-34(42(47)48)17-29(38(27)54-22(3)4)11-31-19-36(44(51)52)20-32(40(31)56-24(7)8)12-30-18-35(43(49)50)16-28(39(30)55-23(5)6)10-26(37)14-33(13-25)41(45)46;4*1-2-4-6-5-3-1/h13-24H,9-12H2,1-8H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);4*1-5H.
What are the key properties of tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid?
tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid has a molecular weight of 1085.26 g/mol, XLogP of 12.63, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(pyridine);25,26,27,28-tetra(propan-2-yloxy)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-dodecaene-5,11,17,23-tetracarboxylic acid is sourced from PubChem (CID 139205242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).