nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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)

C133H141N9O24 — CID 139161050

IUPACnonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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)
SMILESCCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)C2.CCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)C2.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C44H48O12.9C5H5N/c2*1-5-9-53-37-25-13-27-19-34(42(47)48)21-29(38(27)54-10-6-2)15-31-23-36(44(51)52)24-32(40(31)56-12-8-4)16-30-22-35(43(49)50)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)41(45)46;9*1-2-4-6-5-3-1/h2*17-24H,5-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);9*1-5H
InChIKeyZVEZLKQDQQBPEH-UHFFFAOYSA-N
MW2249.63 g/mol
LogP26.36
Rot. Bonds32

About nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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)

nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 139161050) has the molecular formula C133H141N9O24 and a molecular weight of 2249.63 g/mol. Its IUPAC name is nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 Namenonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 CID139161050
Molecular FormulaC133H141N9O24
Molecular Weight2249.63 g/mol
Exact Mass2248.01
IUPAC Namenonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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)
SMILESCCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)C2.CCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)C2.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C44H48O12.9C5H5N/c2*1-5-9-53-37-25-13-27-19-34(42(47)48)21-29(38(27)54-10-6-2)15-31-23-36(44(51)52)24-32(40(31)56-12-8-4)16-30-22-35(43(49)50)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)41(45)46;9*1-2-4-6-5-3-1/h2*17-24H,5-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);9*1-5H
InChIKeyZVEZLKQDQQBPEH-UHFFFAOYSA-N
XLogP26.36
TPSA488.25 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002249.63
LogP ≤ 526.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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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Frequently Asked Questions

What is the IUPAC name of nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 139161050) is nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 CCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)C2.CCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)Cc1cc(C(=O)O)cc(c1OCCC)C2.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 ZVEZLKQDQQBPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H48O12.9C5H5N/c2*1-5-9-53-37-25-13-27-19-34(42(47)48)21-29(38(27)54-10-6-2)15-31-23-36(44(51)52)24-32(40(31)56-12-8-4)16-30-22-35(43(49)50)20-28(39(30)55-11-7-3)14-26(37)18-33(17-25)41(45)46;9*1-2-4-6-5-3-1/h2*17-24H,5-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);9*1-5H.
What are the key properties of nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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)?
nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 2249.63 g/mol, XLogP of 26.36, 32 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for nonakis(pyridine);bis(25,26,27,28-tetrapropoxypentacyclo[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 139161050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).