bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate

C67H64N6O9 — CID 174994900

IUPACbis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate
SMILESCC(Cc1ccc(C(=O)N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-])OC(=O)OC(C)Cc1ccc(C(=O)N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C67H64N6O9/c1-49(45-51-33-35-53(47-61(51)72(77)78)63(74)68-37-41-70(42-38-68)66(55-21-9-3-10-22-55,56-23-11-4-12-24-56)57-25-13-5-14-26-57)81-65(76)82-50(2)46-52-34-36-54(48-62(52)73(79)80)64(75)69-39-43-71(44-40-69)67(58-27-15-6-16-28-58,59-29-17-7-18-30-59)60-31-19-8-20-32-60/h3-36,47-50H,37-46H2,1-2H3
InChIKeyGMZBHPYCXSFIPN-UHFFFAOYSA-N
MW1097.28 g/mol
LogP11.72
Rot. Bonds18

About bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate

bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate (PubChem CID 174994900) has the molecular formula C67H64N6O9 and a molecular weight of 1097.28 g/mol. Its IUPAC name is bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate.

Molecular Properties

Compound Namebis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate
PubChem CID174994900
Molecular FormulaC67H64N6O9
Molecular Weight1097.28 g/mol
Exact Mass1096.47
IUPAC Namebis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate
SMILESCC(Cc1ccc(C(=O)N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-])OC(=O)OC(C)Cc1ccc(C(=O)N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C67H64N6O9/c1-49(45-51-33-35-53(47-61(51)72(77)78)63(74)68-37-41-70(42-38-68)66(55-21-9-3-10-22-55,56-23-11-4-12-24-56)57-25-13-5-14-26-57)81-65(76)82-50(2)46-52-34-36-54(48-62(52)73(79)80)64(75)69-39-43-71(44-40-69)67(58-27-15-6-16-28-58,59-29-17-7-18-30-59)60-31-19-8-20-32-60/h3-36,47-50H,37-46H2,1-2H3
InChIKeyGMZBHPYCXSFIPN-UHFFFAOYSA-N
XLogP11.72
TPSA168.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.28
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
CID 118286407
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582

Frequently Asked Questions

What is the IUPAC name of bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate?
The IUPAC name of bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate (CID 174994900) is bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate.
What is the SMILES notation for bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate?
The canonical SMILES for bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate is CC(Cc1ccc(C(=O)N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-])OC(=O)OC(C)Cc1ccc(C(=O)N2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate?
The InChIKey is GMZBHPYCXSFIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64N6O9/c1-49(45-51-33-35-53(47-61(51)72(77)78)63(74)68-37-41-70(42-38-68)66(55-21-9-3-10-22-55,56-23-11-4-12-24-56)57-25-13-5-14-26-57)81-65(76)82-50(2)46-52-34-36-54(48-62(52)73(79)80)64(75)69-39-43-71(44-40-69)67(58-27-15-6-16-28-58,59-29-17-7-18-30-59)60-31-19-8-20-32-60/h3-36,47-50H,37-46H2,1-2H3.
What are the key properties of bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate?
bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate has a molecular weight of 1097.28 g/mol, XLogP of 11.72, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-nitro-4-(4-tritylpiperazine-1-carbonyl)phenyl]propan-2-yl] carbonate is sourced from PubChem (CID 174994900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).