dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

C93H68BrK2N11O21 — CID 159255749

IUPACdipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
SMILESO=CO[O-].O=Cc1ccc(O)cc1.O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1ccc(Oc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Oc6ccc([N+](=O)[O-])cc6)cc5)c5nc(cc6ccc3[nH]6)C=C5)C=C4)cc2)cc1.[H-].[K+].[K+].c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C44H28N6O6.2C13H9NO4.C9H10N2.C7H6O2.C6H4BrNO2.CH2O3.2K.H/c51-49(52)33-9-17-37(18-10-33)55-35-13-1-27(2-14-35)43-39-21-5-29(45-39)25-31-7-23-41(47-31)44(42-24-8-32(48-42)26-30-6-22-40(43)46-30)28-3-15-36(16-4-28)56-38-19-11-34(12-20-38)50(53)54;2*15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17;1-3-8(10-5-1)7-9-4-2-6-11-9;8-5-6-1-3-7(9)4-2-6;7-5-1-3-6(4-2-5)8(9)10;2-1-4-3;;;/h1-26,45,48H;2*1-9H;1-6,10-11H,7H2;1-5,9H;1-4H;1,3H;;;/q;;;;;;;2*+1;-1/p-1/b29-25-,30-26-,31-25-,32-26-,43-39-,43-40-,44-41-,44-42-;;;;;;;;;
InChIKeyDMRBBVPKPVRXSG-RJAMTWOSSA-M
MW1833.72 g/mol
LogP15.84
Rot. Bonds21

About dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole (PubChem CID 159255749) has the molecular formula C93H68BrK2N11O21 and a molecular weight of 1833.72 g/mol. Its IUPAC name is dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole.

Molecular Properties

Compound Namedipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
PubChem CID159255749
Molecular FormulaC93H68BrK2N11O21
Molecular Weight1833.72 g/mol
Exact Mass1831.30
IUPAC Namedipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
SMILESO=CO[O-].O=Cc1ccc(O)cc1.O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1ccc(Oc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Oc6ccc([N+](=O)[O-])cc6)cc5)c5nc(cc6ccc3[nH]6)C=C5)C=C4)cc2)cc1.[H-].[K+].[K+].c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C44H28N6O6.2C13H9NO4.C9H10N2.C7H6O2.C6H4BrNO2.CH2O3.2K.H/c51-49(52)33-9-17-37(18-10-33)55-35-13-1-27(2-14-35)43-39-21-5-29(45-39)25-31-7-23-41(47-31)44(42-24-8-32(48-42)26-30-6-22-40(43)46-30)28-3-15-36(16-4-28)56-38-19-11-34(12-20-38)50(53)54;2*15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17;1-3-8(10-5-1)7-9-4-2-6-11-9;8-5-6-1-3-7(9)4-2-6;7-5-1-3-6(4-2-5)8(9)10;2-1-4-3;;;/h1-26,45,48H;2*1-9H;1-6,10-11H,7H2;1-5,9H;1-4H;1,3H;;;/q;;;;;;;2*+1;-1/p-1/b29-25-,30-26-,31-25-,32-26-,43-39-,43-40-,44-41-,44-42-;;;;;;;;;
InChIKeyDMRBBVPKPVRXSG-RJAMTWOSSA-M
XLogP15.84
TPSA462.36 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.72
LogP ≤ 515.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The IUPAC name of dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole (CID 159255749) is dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole.
What is the SMILES notation for dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The canonical SMILES for dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole is O=CO[O-].O=Cc1ccc(O)cc1.O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1ccc(Oc2ccc(-c3c4nc(cc5ccc([nH]5)c(-c5ccc(Oc6ccc([N+](=O)[O-])cc6)cc5)c5nc(cc6ccc3[nH]6)C=C5)C=C4)cc2)cc1.[H-].[K+].[K+].c1c[nH]c(Cc2ccc[nH]2)c1.
What is the InChIKey of dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The InChIKey is DMRBBVPKPVRXSG-RJAMTWOSSA-M. The full InChI is InChI=1S/C44H28N6O6.2C13H9NO4.C9H10N2.C7H6O2.C6H4BrNO2.CH2O3.2K.H/c51-49(52)33-9-17-37(18-10-33)55-35-13-1-27(2-14-35)43-39-21-5-29(45-39)25-31-7-23-41(47-31)44(42-24-8-32(48-42)26-30-6-22-40(43)46-30)28-3-15-36(16-4-28)56-38-19-11-34(12-20-38)50(53)54;2*15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17;1-3-8(10-5-1)7-9-4-2-6-11-9;8-5-6-1-3-7(9)4-2-6;7-5-1-3-6(4-2-5)8(9)10;2-1-4-3;;;/h1-26,45,48H;2*1-9H;1-6,10-11H,7H2;1-5,9H;1-4H;1,3H;;;/q;;;;;;;2*+1;-1/p-1/b29-25-,30-26-,31-25-,32-26-,43-39-,43-40-,44-41-,44-42-;;;;;;;;;.
What are the key properties of dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole has a molecular weight of 1833.72 g/mol, XLogP of 15.84, 21 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5,15-bis[4-(4-nitrophenoxy)phenyl]-21,23-dihydroporphyrin;1-bromo-4-nitrobenzene;hydride;4-hydroxybenzaldehyde;bis(4-(4-nitrophenoxy)benzaldehyde);oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole is sourced from PubChem (CID 159255749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).