[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate

C54H35N5O2 — CID 137247112

IUPAC[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate
SMILESC#C/C=N/c1ccc(C(=O)Oc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C54H35N5O2/c1-2-34-55-40-22-18-39(19-23-40)54(60)61-41-24-20-38(21-25-41)53-48-32-30-46(58-48)51(36-14-8-4-9-15-36)44-28-26-42(56-44)50(35-12-6-3-7-13-35)43-27-29-45(57-43)52(37-16-10-5-11-17-37)47-31-33-49(53)59-47/h1,3-34,56,59H/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-,55-34+
InChIKeyQJIKJCXTZNFZOW-HMEQWPDSSA-N
MW785.91 g/mol
LogP12.88
Rot. Bonds7

About [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate

[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate (PubChem CID 137247112) has the molecular formula C54H35N5O2 and a molecular weight of 785.91 g/mol. Its IUPAC name is [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate.

Molecular Properties

Compound Name[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate
PubChem CID137247112
Molecular FormulaC54H35N5O2
Molecular Weight785.91 g/mol
Exact Mass785.28
IUPAC Name[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate
SMILESC#C/C=N/c1ccc(C(=O)Oc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C54H35N5O2/c1-2-34-55-40-22-18-39(19-23-40)54(60)61-41-24-20-38(21-25-41)53-48-32-30-46(58-48)51(36-14-8-4-9-15-36)44-28-26-42(56-44)50(35-12-6-3-7-13-35)43-27-29-45(57-43)52(37-16-10-5-11-17-37)47-31-33-49(53)59-47/h1,3-34,56,59H/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-,55-34+
InChIKeyQJIKJCXTZNFZOW-HMEQWPDSSA-N
XLogP12.88
TPSA96.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.91
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 101439024
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
[4-[10,15-bis[4-(2-methylprop-2-enoyloxy)phenyl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenyl] 2-methylprop-2-enoate
CID 136908134
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 136716533
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
bis[4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methoxy]phenyl]diazene
CID 101391246
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333

Frequently Asked Questions

What is the IUPAC name of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate?
The IUPAC name of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate (CID 137247112) is [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate.
What is the SMILES notation for [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate?
The canonical SMILES for [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate is C#C/C=N/c1ccc(C(=O)Oc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.
What is the InChIKey of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate?
The InChIKey is QJIKJCXTZNFZOW-HMEQWPDSSA-N. The full InChI is InChI=1S/C54H35N5O2/c1-2-34-55-40-22-18-39(19-23-40)54(60)61-41-24-20-38(21-25-41)53-48-32-30-46(58-48)51(36-14-8-4-9-15-36)44-28-26-42(56-44)50(35-12-6-3-7-13-35)43-27-29-45(57-43)52(37-16-10-5-11-17-37)47-31-33-49(53)59-47/h1,3-34,56,59H/b50-42-,50-43-,51-44-,51-46-,52-45-,52-47-,53-48-,53-49-,55-34+.
What are the key properties of [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate?
[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate has a molecular weight of 785.91 g/mol, XLogP of 12.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl] 4-(prop-2-ynylideneamino)benzoate is sourced from PubChem (CID 137247112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).