heptakis(4-methylpyridine);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

C86H97N7O12 — CID 139145027

IUPACheptakis(4-methylpyridine);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.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
InChIInChI=1S/C44H48O12.7C6H7N/c1-5-9-53-37-25-13-27-19-34(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;7*1-6-2-4-7-5-3-6/h17-24H,5-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);7*2-5H,1H3
InChIKeyYFGYLSKJDVIHCK-UHFFFAOYSA-N
MW1420.76 g/mol
LogP18.04
Rot. Bonds16

About heptakis(4-methylpyridine);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

heptakis(4-methylpyridine);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 139145027) has the molecular formula C86H97N7O12 and a molecular weight of 1420.76 g/mol. Its IUPAC name is heptakis(4-methylpyridine);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 Nameheptakis(4-methylpyridine);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 CID139145027
Molecular FormulaC86H97N7O12
Molecular Weight1420.76 g/mol
Exact Mass1419.72
IUPAC Nameheptakis(4-methylpyridine);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.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
InChIInChI=1S/C44H48O12.7C6H7N/c1-5-9-53-37-25-13-27-19-34(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;7*1-6-2-4-7-5-3-6/h17-24H,5-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);7*2-5H,1H3
InChIKeyYFGYLSKJDVIHCK-UHFFFAOYSA-N
XLogP18.04
TPSA276.35 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.76
LogP ≤ 518.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze heptakis(4-methylpyridine);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 heptakis(4-methylpyridine);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 heptakis(4-methylpyridine);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 139145027) is heptakis(4-methylpyridine);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 heptakis(4-methylpyridine);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 heptakis(4-methylpyridine);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.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.
What is the InChIKey of heptakis(4-methylpyridine);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 YFGYLSKJDVIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O12.7C6H7N/c1-5-9-53-37-25-13-27-19-34(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;7*1-6-2-4-7-5-3-6/h17-24H,5-16H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52);7*2-5H,1H3.
What are the key properties of heptakis(4-methylpyridine);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?
heptakis(4-methylpyridine);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 1420.76 g/mol, XLogP of 18.04, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(4-methylpyridine);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 139145027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).