hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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

C72H74N6O12 — CID 139145024

IUPAChexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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
SMILESCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OC)Cc1cc(C(=O)O)cc(c1OC)Cc1cc(C(=O)O)cc(c1OC)C2.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
InChIInChI=1S/C36H32O12.6C6H7N/c1-45-29-17-5-19-11-26(34(39)40)13-21(30(19)46-2)7-23-15-28(36(43)44)16-24(32(23)48-4)8-22-14-27(35(41)42)12-20(31(22)47-3)6-18(29)10-25(9-17)33(37)38;6*1-6-2-4-7-5-3-6/h9-16H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);6*2-5H,1H3
InChIKeyGSTXNLCFCXCZGQ-UHFFFAOYSA-N
MW1215.41 g/mol
LogP13.53
Rot. Bonds8

About hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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

hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 139145024) has the molecular formula C72H74N6O12 and a molecular weight of 1215.41 g/mol. Its IUPAC name is hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 Namehexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 CID139145024
Molecular FormulaC72H74N6O12
Molecular Weight1215.41 g/mol
Exact Mass1214.54
IUPAC Namehexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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
SMILESCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OC)Cc1cc(C(=O)O)cc(c1OC)Cc1cc(C(=O)O)cc(c1OC)C2.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1
InChIInChI=1S/C36H32O12.6C6H7N/c1-45-29-17-5-19-11-26(34(39)40)13-21(30(19)46-2)7-23-15-28(36(43)44)16-24(32(23)48-4)8-22-14-27(35(41)42)12-20(31(22)47-3)6-18(29)10-25(9-17)33(37)38;6*1-6-2-4-7-5-3-6/h9-16H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);6*2-5H,1H3
InChIKeyGSTXNLCFCXCZGQ-UHFFFAOYSA-N
XLogP13.53
TPSA263.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.41
LogP ≤ 513.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 139145024) is hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 COc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OC)Cc1cc(C(=O)O)cc(c1OC)Cc1cc(C(=O)O)cc(c1OC)C2.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.
What is the InChIKey of hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 GSTXNLCFCXCZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O12.6C6H7N/c1-45-29-17-5-19-11-26(34(39)40)13-21(30(19)46-2)7-23-15-28(36(43)44)16-24(32(23)48-4)8-22-14-27(35(41)42)12-20(31(22)47-3)6-18(29)10-25(9-17)33(37)38;6*1-6-2-4-7-5-3-6/h9-16H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);6*2-5H,1H3.
What are the key properties of hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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?
hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 1215.41 g/mol, XLogP of 13.53, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[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 139145024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).