2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate

C107H73N11O5 — CID 177472624

IUPAC2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C#Cc2cc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)nc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)c2)cc1
InChIInChI=1S/C107H73N11O5/c1-66(119)122-60-61-123-79-42-40-67(41-43-79)38-39-68-62-96(106(120)108-77-36-20-34-75(64-77)104-92-56-52-88(114-92)100(71-26-12-4-13-27-71)84-48-44-80(110-84)98(69-22-8-2-9-23-69)81-45-49-85(111-81)101(72-28-14-5-15-29-72)89-53-57-93(104)115-89)118-97(63-68)107(121)109-78-37-21-35-76(65-78)105-94-58-54-90(116-94)102(73-30-16-6-17-31-73)86-50-46-82(112-86)99(70-24-10-3-11-25-70)83-47-51-87(113-83)103(74-32-18-7-19-33-74)91-55-59-95(105)117-91/h2-37,40-59,62-65,110,112,115,117H,60-61H2,1H3,(H,108,120)(H,109,121)/b98-80-,98-81-,99-82-,99-83-,100-84-,100-88-,101-85-,101-89-,102-86-,102-90-,103-87-,103-91-,104-92-,104-93-,105-94-,105-95-
InChIKeyKTLTUVUFXHPCQS-IFBVHQRQSA-N
MW1592.83 g/mol
LogP24.20
Rot. Bonds16

About 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate

2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate (PubChem CID 177472624) has the molecular formula C107H73N11O5 and a molecular weight of 1592.83 g/mol. Its IUPAC name is 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate
PubChem CID177472624
Molecular FormulaC107H73N11O5
Molecular Weight1592.83 g/mol
Exact Mass1591.58
IUPAC Name2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(C#Cc2cc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)nc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)c2)cc1
InChIInChI=1S/C107H73N11O5/c1-66(119)122-60-61-123-79-42-40-67(41-43-79)38-39-68-62-96(106(120)108-77-36-20-34-75(64-77)104-92-56-52-88(114-92)100(71-26-12-4-13-27-71)84-48-44-80(110-84)98(69-22-8-2-9-23-69)81-45-49-85(111-81)101(72-28-14-5-15-29-72)89-53-57-93(104)115-89)118-97(63-68)107(121)109-78-37-21-35-76(65-78)105-94-58-54-90(116-94)102(73-30-16-6-17-31-73)86-50-46-82(112-86)99(70-24-10-3-11-25-70)83-47-51-87(113-83)103(74-32-18-7-19-33-74)91-55-59-95(105)117-91/h2-37,40-59,62-65,110,112,115,117H,60-61H2,1H3,(H,108,120)(H,109,121)/b98-80-,98-81-,99-82-,99-83-,100-84-,100-88-,101-85-,101-89-,102-86-,102-90-,103-87-,103-91-,104-92-,104-93-,105-94-,105-95-
InChIKeyKTLTUVUFXHPCQS-IFBVHQRQSA-N
XLogP24.20
TPSA221.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.83
LogP ≤ 524.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate?
The IUPAC name of 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate (CID 177472624) is 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate is CC(=O)OCCOc1ccc(C#Cc2cc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)nc(C(=O)Nc3cccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c3)c2)cc1.
What is the InChIKey of 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate?
The InChIKey is KTLTUVUFXHPCQS-IFBVHQRQSA-N. The full InChI is InChI=1S/C107H73N11O5/c1-66(119)122-60-61-123-79-42-40-67(41-43-79)38-39-68-62-96(106(120)108-77-36-20-34-75(64-77)104-92-56-52-88(114-92)100(71-26-12-4-13-27-71)84-48-44-80(110-84)98(69-22-8-2-9-23-69)81-45-49-85(111-81)101(72-28-14-5-15-29-72)89-53-57-93(104)115-89)118-97(63-68)107(121)109-78-37-21-35-76(65-78)105-94-58-54-90(116-94)102(73-30-16-6-17-31-73)86-50-46-82(112-86)99(70-24-10-3-11-25-70)83-47-51-87(113-83)103(74-32-18-7-19-33-74)91-55-59-95(105)117-91/h2-37,40-59,62-65,110,112,115,117H,60-61H2,1H3,(H,108,120)(H,109,121)/b98-80-,98-81-,99-82-,99-83-,100-84-,100-88-,101-85-,101-89-,102-86-,102-90-,103-87-,103-91-,104-92-,104-93-,105-94-,105-95-.
What are the key properties of 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate?
2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate has a molecular weight of 1592.83 g/mol, XLogP of 24.20, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]phenoxy]ethyl acetate is sourced from PubChem (CID 177472624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).