pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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

C78H91N5O12 — CID 139145029

IUPACpentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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
SMILESCCCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCCC)Cc1cc(C(=O)O)cc(c1OCCCC)Cc1cc(C(=O)O)cc(c1OCCCC)C2.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
InChIInChI=1S/C48H56O12.5C6H7N/c1-5-9-13-57-41-29-17-31-23-38(46(51)52)25-33(42(31)58-14-10-6-2)19-35-27-40(48(55)56)28-36(44(35)60-16-12-8-4)20-34-26-39(47(53)54)24-32(43(34)59-15-11-7-3)18-30(41)22-37(21-29)45(49)50;5*1-6-2-4-7-5-3-6/h21-28H,5-20H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);5*2-5H,1H3
InChIKeyRPVQUBQDOCAFLV-UHFFFAOYSA-N
MW1290.61 g/mol
LogP16.82
Rot. Bonds20

About pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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

pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 139145029) has the molecular formula C78H91N5O12 and a molecular weight of 1290.61 g/mol. Its IUPAC name is pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 Namepentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 CID139145029
Molecular FormulaC78H91N5O12
Molecular Weight1290.61 g/mol
Exact Mass1289.67
IUPAC Namepentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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
SMILESCCCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCCC)Cc1cc(C(=O)O)cc(c1OCCCC)Cc1cc(C(=O)O)cc(c1OCCCC)C2.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
InChIInChI=1S/C48H56O12.5C6H7N/c1-5-9-13-57-41-29-17-31-23-38(46(51)52)25-33(42(31)58-14-10-6-2)19-35-27-40(48(55)56)28-36(44(35)60-16-12-8-4)20-34-26-39(47(53)54)24-32(43(34)59-15-11-7-3)18-30(41)22-37(21-29)45(49)50;5*1-6-2-4-7-5-3-6/h21-28H,5-20H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);5*2-5H,1H3
InChIKeyRPVQUBQDOCAFLV-UHFFFAOYSA-N
XLogP16.82
TPSA250.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.61
LogP ≤ 516.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 139145029) is pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 CCCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCCCC)Cc1cc(C(=O)O)cc(c1OCCCC)Cc1cc(C(=O)O)cc(c1OCCCC)C2.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.
What is the InChIKey of pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 RPVQUBQDOCAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O12.5C6H7N/c1-5-9-13-57-41-29-17-31-23-38(46(51)52)25-33(42(31)58-14-10-6-2)19-35-27-40(48(55)56)28-36(44(35)60-16-12-8-4)20-34-26-39(47(53)54)24-32(43(34)59-15-11-7-3)18-30(41)22-37(21-29)45(49)50;5*1-6-2-4-7-5-3-6/h21-28H,5-20H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56);5*2-5H,1H3.
What are the key properties of pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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?
pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 1290.61 g/mol, XLogP of 16.82, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-methylpyridine);25,26,27,28-tetrabutoxypentacyclo[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 139145029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).