hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone

C142H114N18O12 — CID 139125636

About hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone

hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone (PubChem CID 139125636) has the molecular formula C142H114N18O12 and a molecular weight of 2264.59 g/mol. Its IUPAC name is hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone.

Molecular Properties

• Compound Name: hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone
• PubChem CID: 139125636
• Molecular Formula: C142H114N18O12
• Molecular Weight: 2264.59 g/mol
• Exact Mass: 2262.89
• IUPAC Name: hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone
• SMILES: O=C1OCCOCCOCCOC(=O)c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c(cc2-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C(=O)OCCOCCOCCOC(=O)c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c1cc2-c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C112H84N12O12.6C5H5N/c125-109-89-70-86(78-35-27-74(28-36-78)82-63-103(95-19-3-11-43-115-95)122-104(64-82)96-20-4-12-44-116-96)90(69-85(89)77-33-25-73(26-34-77)81-61-101(93-17-1-9-41-113-93)121-102(62-81)94-18-2-10-42-114-94)110(126)134-58-54-130-51-52-132-56-60-136-112(128)92-72-87(79-37-29-75(30-38-79)83-65-105(97-21-5-13-45-117-97)123-106(66-83)98-22-6-14-46-118-98)91(111(127)135-59-55-131-50-49-129-53-57-133-109)71-88(92)80-39-31-76(32-40-80)84-67-107(99-23-7-15-47-119-99)124-108(68-84)100-24-8-16-48-120-100;6*1-2-4-6-5-3-1/h1-48,61-72H,49-60H2;6*1-5H
• InChIKey: CLKUSHBHRANAGN-UHFFFAOYSA-N
• XLogP: 28.00
• TPSA: 374.14 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.59
LogP ≤ 5	28.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone?

The IUPAC name of hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone (CID 139125636) is hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone.

What is the SMILES notation for hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone?

The canonical SMILES for hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone is O=C1OCCOCCOCCOC(=O)c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c(cc2-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)C(=O)OCCOCCOCCOC(=O)c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c1cc2-c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone?

The InChIKey is CLKUSHBHRANAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H84N12O12.6C5H5N/c125-109-89-70-86(78-35-27-74(28-36-78)82-63-103(95-19-3-11-43-115-95)122-104(64-82)96-20-4-12-44-116-96)90(69-85(89)77-33-25-73(26-34-77)81-61-101(93-17-1-9-41-113-93)121-102(62-81)94-18-2-10-42-114-94)110(126)134-58-54-130-51-52-132-56-60-136-112(128)92-72-87(79-37-29-75(30-38-79)83-65-105(97-21-5-13-45-117-97)123-106(66-83)98-22-6-14-46-118-98)91(111(127)135-59-55-131-50-49-129-53-57-133-109)71-88(92)80-39-31-76(32-40-80)84-67-107(99-23-7-15-47-119-99)124-108(68-84)100-24-8-16-48-120-100;6*1-2-4-6-5-3-1/h1-48,61-72H,49-60H2;6*1-5H.

What are the key properties of hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone?

hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone has a molecular weight of 2264.59 g/mol, XLogP of 28.00, 16 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(pyridine);15,31,33,35-tetrakis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-3,6,9,12,19,22,25,28-octaoxatricyclo[28.2.2.214,17]hexatriaconta-1(32),14,16,30,33,35-hexaene-2,13,18,29-tetrone is sourced from PubChem (CID 139125636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).