5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin

C104H66N16 — CID 177401837

About 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin (PubChem CID 177401837) has the molecular formula C104H66N16 and a molecular weight of 1539.78 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
• PubChem CID: 177401837
• Molecular Formula: C104H66N16
• Molecular Weight: 1539.78 g/mol
• Exact Mass: 1538.57
• IUPAC Name: 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin
• SMILES: C1=Cc2nc1c(-c1cccc(-c3ccc(-c4cccc(-c5ccccn5)n4)nc3)c1)c1ccc([nH]1)c(-c1cccc(-c3ccc(-c4cccc(-c5ccccn5)n4)nc3)c1)c1nc(c(-c3cccc(-c4ccc(-c5cccc(-c6ccccn6)n5)nc4)c3)c3ccc([nH]3)c2-c2cccc(-c3ccc(-c4cccc(-c5ccccn5)n4)nc3)c2)C=C1
• InChI: InChI=1S/C104H66N16/c1-5-53-105-77(25-1)85-29-13-33-89(113-85)81-41-37-73(61-109-81)65-17-9-21-69(57-65)101-93-45-47-95(117-93)102(70-22-10-18-66(58-70)74-38-42-82(110-62-74)90-34-14-30-86(114-90)78-26-2-6-54-106-78)97-49-51-99(119-97)104(72-24-12-20-68(60-72)76-40-44-84(112-64-76)92-36-16-32-88(116-92)80-28-4-8-56-108-80)100-52-50-98(120-100)103(96-48-46-94(101)118-96)71-23-11-19-67(59-71)75-39-43-83(111-63-75)91-35-15-31-87(115-91)79-27-3-7-55-107-79/h1-64,117,120H/b101-93-,101-94-,102-95-,102-97-,103-96-,103-98-,104-99-,104-100-
• InChIKey: PMECMGQBHRPCMG-OYKQCGDWSA-N
• XLogP: 24.07
• TPSA: 212.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.78
LogP ≤ 5	24.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin (CID 177401837) is 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1cccc(-c3ccc(-c4cccc(-c5ccccn5)n4)nc3)c1)c1ccc([nH]1)c(-c1cccc(-c3ccc(-c4cccc(-c5ccccn5)n4)nc3)c1)c1nc(c(-c3cccc(-c4ccc(-c5cccc(-c6ccccn6)n5)nc4)c3)c3ccc([nH]3)c2-c2cccc(-c3ccc(-c4cccc(-c5ccccn5)n4)nc3)c2)C=C1.

What is the InChIKey of 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

The InChIKey is PMECMGQBHRPCMG-OYKQCGDWSA-N. The full InChI is InChI=1S/C104H66N16/c1-5-53-105-77(25-1)85-29-13-33-89(113-85)81-41-37-73(61-109-81)65-17-9-21-69(57-65)101-93-45-47-95(117-93)102(70-22-10-18-66(58-70)74-38-42-82(110-62-74)90-34-14-30-86(114-90)78-26-2-6-54-106-78)97-49-51-99(119-97)104(72-24-12-20-68(60-72)76-40-44-84(112-64-76)92-36-16-32-88(116-92)80-28-4-8-56-108-80)100-52-50-98(120-100)103(96-48-46-94(101)118-96)71-23-11-19-67(59-71)75-39-43-83(111-63-75)91-35-15-31-87(115-91)79-27-3-7-55-107-79/h1-64,117,120H/b101-93-,101-94-,102-95-,102-97-,103-96-,103-98-,104-99-,104-100-.

What are the key properties of 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin?

5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin has a molecular weight of 1539.78 g/mol, XLogP of 24.07, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis[3-[6-(6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 177401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).