methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin

C54H74N6O6 — CID 139069924

IUPACmethanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin
SMILESCCCCc1c2[nH]c(c1C)C(c1cccc([N+](=O)[O-])c1)c1[nH]c(c(CCCC)c1C)Cc1[nH]c(c(C)c1CCCC)C(c1cccc([N+](=O)[O-])c1)c1[nH]c(c(CCCC)c1C)C2.CO.CO
InChIInChI=1S/C52H66N6O4.2CH4O/c1-9-13-23-39-31(5)49-47(35-19-17-21-37(27-35)57(59)60)50-33(7)41(25-15-11-3)45(55-50)30-46-42(26-16-12-4)34(8)52(56-46)48(36-20-18-22-38(28-36)58(61)62)51-32(6)40(24-14-10-2)44(54-51)29-43(39)53-49;2*1-2/h17-22,27-28,47-48,53-56H,9-16,23-26,29-30H2,1-8H3;2*2H,1H3
InChIKeyWNJGUHOKOQSZLC-UHFFFAOYSA-N
MW903.22 g/mol
LogP12.49
Rot. Bonds16

About methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin

methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin (PubChem CID 139069924) has the molecular formula C54H74N6O6 and a molecular weight of 903.22 g/mol. Its IUPAC name is methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin.

Molecular Properties

Compound Namemethanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin
PubChem CID139069924
Molecular FormulaC54H74N6O6
Molecular Weight903.22 g/mol
Exact Mass902.57
IUPAC Namemethanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin
SMILESCCCCc1c2[nH]c(c1C)C(c1cccc([N+](=O)[O-])c1)c1[nH]c(c(CCCC)c1C)Cc1[nH]c(c(C)c1CCCC)C(c1cccc([N+](=O)[O-])c1)c1[nH]c(c(CCCC)c1C)C2.CO.CO
InChIInChI=1S/C52H66N6O4.2CH4O/c1-9-13-23-39-31(5)49-47(35-19-17-21-37(27-35)57(59)60)50-33(7)41(25-15-11-3)45(55-50)30-46-42(26-16-12-4)34(8)52(56-46)48(36-20-18-22-38(28-36)58(61)62)51-32(6)40(24-14-10-2)44(54-51)29-43(39)53-49;2*1-2/h17-22,27-28,47-48,53-56H,9-16,23-26,29-30H2,1-8H3;2*2H,1H3
InChIKeyWNJGUHOKOQSZLC-UHFFFAOYSA-N
XLogP12.49
TPSA189.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.22
LogP ≤ 512.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin with MolForge

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Related Compounds

butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
ethyl 3-(2-butoxyethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 70548519
ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741202
5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70432652
dimethyl 1-[(3-butyl-2H-1,3-oxazol-5-yl)methyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 141304708
5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67932094
ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15078631

Frequently Asked Questions

What is the IUPAC name of methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin?
The IUPAC name of methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin (CID 139069924) is methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin.
What is the SMILES notation for methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin?
The canonical SMILES for methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin is CCCCc1c2[nH]c(c1C)C(c1cccc([N+](=O)[O-])c1)c1[nH]c(c(CCCC)c1C)Cc1[nH]c(c(C)c1CCCC)C(c1cccc([N+](=O)[O-])c1)c1[nH]c(c(CCCC)c1C)C2.CO.CO.
What is the InChIKey of methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin?
The InChIKey is WNJGUHOKOQSZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N6O4.2CH4O/c1-9-13-23-39-31(5)49-47(35-19-17-21-37(27-35)57(59)60)50-33(7)41(25-15-11-3)45(55-50)30-46-42(26-16-12-4)34(8)52(56-46)48(36-20-18-22-38(28-36)58(61)62)51-32(6)40(24-14-10-2)44(54-51)29-43(39)53-49;2*1-2/h17-22,27-28,47-48,53-56H,9-16,23-26,29-30H2,1-8H3;2*2H,1H3.
What are the key properties of methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin?
methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin has a molecular weight of 903.22 g/mol, XLogP of 12.49, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2,8,12,18-tetrabutyl-3,7,13,17-tetramethyl-5,15-bis(3-nitrophenyl)-5,10,15,20,21,22,23,24-octahydroporphyrin is sourced from PubChem (CID 139069924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).