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

C56H40N4Na4O12 — CID 71594002

IUPACtetrasodium;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
SMILESCc1cccc(-c2cccc(COc3c4cc(C(=O)[O-])cc3Cc3cc(C(=O)[O-])cc(c3O)Cc3cc(C(=O)[O-])cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(C(=O)[O-])cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H44N4O12.4Na/c1-29-7-3-11-45(57-29)47-13-5-9-43(59-47)27-71-51-35-15-31-19-39(53(63)64)21-33(49(31)61)17-37-25-42(56(69)70)26-38(52(37)72-28-44-10-6-14-48(60-44)46-12-4-8-30(2)58-46)18-34-22-40(54(65)66)20-32(50(34)62)16-36(51)24-41(23-35)55(67)68;;;;/h3-14,19-26,61-62H,15-18,27-28H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70);;;;/q;4*+1/p-4
InChIKeyHJXFUEQGDFDYPL-UHFFFAOYSA-J
MW1052.91 g/mol
LogP-8.07
Rot. Bonds12

About 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

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 (PubChem CID 71594002) has the molecular formula C56H40N4Na4O12 and a molecular weight of 1052.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;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
PubChem CID71594002
Molecular FormulaC56H40N4Na4O12
Molecular Weight1052.91 g/mol
Exact Mass1052.22
IUPAC Nametetrasodium;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
SMILESCc1cccc(-c2cccc(COc3c4cc(C(=O)[O-])cc3Cc3cc(C(=O)[O-])cc(c3O)Cc3cc(C(=O)[O-])cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(C(=O)[O-])cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H44N4O12.4Na/c1-29-7-3-11-45(57-29)47-13-5-9-43(59-47)27-71-51-35-15-31-19-39(53(63)64)21-33(49(31)61)17-37-25-42(56(69)70)26-38(52(37)72-28-44-10-6-14-48(60-44)46-12-4-8-30(2)58-46)18-34-22-40(54(65)66)20-32(50(34)62)16-36(51)24-41(23-35)55(67)68;;;;/h3-14,19-26,61-62H,15-18,27-28H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70);;;;/q;4*+1/p-4
InChIKeyHJXFUEQGDFDYPL-UHFFFAOYSA-J
XLogP-8.07
TPSA271.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.91
LogP ≤ 5-8.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

2,2,2-Trifluoroacetic acid;2-[2-[11,17,23-tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-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]ethyl]guanidine
CID 45269029
2-[2-[11,17,23-Tris[2-(diaminomethylideneamino)ethyl]-25,27-dihydroxy-26,28-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]ethyl]guanidine
CID 45269030
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
Tetrasodium;[25,27-dihydroxy-11,17,23-tris[[hydroxy(oxido)phosphoryl]methyl]-26,28-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]methyl-hydroxyphosphinate
CID 57397514
5,11,17,23-Tetrakis(2-aminoethyl)-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-25,27-diol;2,2,2-trifluoroacetic acid
CID 57400956
5,11,17,23-Tetrakis(2-aminoethyl)-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-25,27-diol
CID 57400957
Tetrasodium;[25,27-dihydroxy-11,17,23-tris[hydroxy(oxido)phosphoryl]-26,28-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]-hydroxyphosphinate
CID 71594034
Ethyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylate;ethyl 3-methyl-6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 158558116
6-[2-[2-[(2,6-Difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid;(2,6-difluorophenyl)methyl 6-[2-[2-[(2,6-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 160972380
(2,6-Difluorophenyl)methyl 6-[2-[2-[(2,6-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate;6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 162132834
4-n-Propoxybenzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1)
CID 139088197
Finishnk734pic
CID 139145024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2cccc(COc3c4cc(C(=O)[O-])cc3Cc3cc(C(=O)[O-])cc(c3O)Cc3cc(C(=O)[O-])cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(C(=O)[O-])cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is HJXFUEQGDFDYPL-UHFFFAOYSA-J. The full InChI is InChI=1S/C56H44N4O12.4Na/c1-29-7-3-11-45(57-29)47-13-5-9-43(59-47)27-71-51-35-15-31-19-39(53(63)64)21-33(49(31)61)17-37-25-42(56(69)70)26-38(52(37)72-28-44-10-6-14-48(60-44)46-12-4-8-30(2)58-46)18-34-22-40(54(65)66)20-32(50(34)62)16-36(51)24-41(23-35)55(67)68;;;;/h3-14,19-26,61-62H,15-18,27-28H2,1-2H3,(H,63,64)(H,65,66)(H,67,68)(H,69,70);;;;/q;4*+1/p-4.
What are the key properties of 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?
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 has a molecular weight of 1052.91 g/mol, XLogP of -8.07, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71594002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).