25,27-dibutoxy-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-tetrasulfonic acid

C60H60N4O16S4 — CID 12022447

About 25,27-dibutoxy-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-tetrasulfonic acid

25,27-dibutoxy-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-tetrasulfonic acid (PubChem CID 12022447) has the molecular formula C60H60N4O16S4 and a molecular weight of 1221.42 g/mol. Its IUPAC name is 25,27-dibutoxy-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-tetrasulfonic acid.

Molecular Properties

• Compound Name: 25,27-dibutoxy-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-tetrasulfonic acid
• PubChem CID: 12022447
• Molecular Formula: C60H60N4O16S4
• Molecular Weight: 1221.42 g/mol
• Exact Mass: 1220.29
• IUPAC Name: 25,27-dibutoxy-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-tetrasulfonic acid
• SMILES: CCCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(S(=O)(=O)O)cc(c1OCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCc1cccc(-c3cccc(C)n3)n1)C2
• InChI: InChI=1S/C60H60N4O16S4/c1-5-7-21-77-57-39-23-43-31-51(83(71,72)73)33-45(59(43)79-35-47-15-11-19-55(63-47)53-17-9-13-37(3)61-53)25-41-29-50(82(68,69)70)30-42(58(41)78-22-8-6-2)26-46-34-52(84(74,75)76)32-44(24-40(57)28-49(27-39)81(65,66)67)60(46)80-36-48-16-12-20-56(64-48)54-18-10-14-38(4)62-54/h9-20,27-34H,5-8,21-26,35-36H2,1-4H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
• InChIKey: CIEQNWZAXQIPHU-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 305.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.42
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25,27-dibutoxy-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-tetrasulfonic acid?

The IUPAC name of 25,27-dibutoxy-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-tetrasulfonic acid (CID 12022447) is 25,27-dibutoxy-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-tetrasulfonic acid.

What is the SMILES notation for 25,27-dibutoxy-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-tetrasulfonic acid?

The canonical SMILES for 25,27-dibutoxy-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-tetrasulfonic acid is CCCCOc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1OCc1cccc(-c3cccc(C)n3)n1)Cc1cc(S(=O)(=O)O)cc(c1OCCCC)Cc1cc(S(=O)(=O)O)cc(c1OCc1cccc(-c3cccc(C)n3)n1)C2.

What is the InChIKey of 25,27-dibutoxy-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-tetrasulfonic acid?

The InChIKey is CIEQNWZAXQIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N4O16S4/c1-5-7-21-77-57-39-23-43-31-51(83(71,72)73)33-45(59(43)79-35-47-15-11-19-55(63-47)53-17-9-13-37(3)61-53)25-41-29-50(82(68,69)70)30-42(58(41)78-22-8-6-2)26-46-34-52(84(74,75)76)32-44(24-40(57)28-49(27-39)81(65,66)67)60(46)80-36-48-16-12-20-56(64-48)54-18-10-14-38(4)62-54/h9-20,27-34H,5-8,21-26,35-36H2,1-4H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76).

What are the key properties of 25,27-dibutoxy-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-tetrasulfonic acid?

25,27-dibutoxy-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-tetrasulfonic acid has a molecular weight of 1221.42 g/mol, XLogP of 10.40, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 25,27-dibutoxy-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-tetrasulfonic acid is sourced from PubChem (CID 12022447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).