dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate

C66H46N6O6 — CID 137125413

IUPACdimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C#Cc2cc([N+](=O)[O-])c(C#Cc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2N(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C66H46N6O6/c1-71(2)59-39-48(60(72(75)76)40-47(59)27-23-42-36-49(65(73)77-3)38-50(37-42)66(74)78-4)26-22-41-20-24-46(25-21-41)64-57-34-32-55(69-57)62(44-16-10-6-11-17-44)53-30-28-51(67-53)61(43-14-8-5-9-15-43)52-29-31-54(68-52)63(45-18-12-7-13-19-45)56-33-35-58(64)70-56/h5-21,24-25,28-40,67,70H,1-4H3/b61-51-,61-52-,62-53-,62-55-,63-54-,63-56-,64-57-,64-58-
InChIKeyPFQUUKGZTVZERR-AGLYBQOESA-N
MW1019.13 g/mol
LogP13.67
Rot. Bonds8

About dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate

dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate (PubChem CID 137125413) has the molecular formula C66H46N6O6 and a molecular weight of 1019.13 g/mol. Its IUPAC name is dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate
PubChem CID137125413
Molecular FormulaC66H46N6O6
Molecular Weight1019.13 g/mol
Exact Mass1018.35
IUPAC Namedimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C#Cc2cc([N+](=O)[O-])c(C#Cc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2N(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C66H46N6O6/c1-71(2)59-39-48(60(72(75)76)40-47(59)27-23-42-36-49(65(73)77-3)38-50(37-42)66(74)78-4)26-22-41-20-24-46(25-21-41)64-57-34-32-55(69-57)62(44-16-10-6-11-17-44)53-30-28-51(67-53)61(43-14-8-5-9-15-43)52-29-31-54(68-52)63(45-18-12-7-13-19-45)56-33-35-58(64)70-56/h5-21,24-25,28-40,67,70H,1-4H3/b61-51-,61-52-,62-53-,62-55-,63-54-,63-56-,64-57-,64-58-
InChIKeyPFQUUKGZTVZERR-AGLYBQOESA-N
XLogP13.67
TPSA156.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.13
LogP ≤ 513.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094
methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135445297
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 10581510
2-[2-nitro-5-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenyl]acetonitrile
CID 11411677
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline
CID 101169682
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate (CID 137125413) is dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C#Cc2cc([N+](=O)[O-])c(C#Cc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2N(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate?
The InChIKey is PFQUUKGZTVZERR-AGLYBQOESA-N. The full InChI is InChI=1S/C66H46N6O6/c1-71(2)59-39-48(60(72(75)76)40-47(59)27-23-42-36-49(65(73)77-3)38-50(37-42)66(74)78-4)26-22-41-20-24-46(25-21-41)64-57-34-32-55(69-57)62(44-16-10-6-11-17-44)53-30-28-51(67-53)61(43-14-8-5-9-15-43)52-29-31-54(68-52)63(45-18-12-7-13-19-45)56-33-35-58(64)70-56/h5-21,24-25,28-40,67,70H,1-4H3/b61-51-,61-52-,62-53-,62-55-,63-54-,63-56-,64-57-,64-58-.
What are the key properties of dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate?
dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate has a molecular weight of 1019.13 g/mol, XLogP of 13.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[2-(dimethylamino)-5-nitro-4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 137125413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).