[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate

C60H30N6O24 — CID 100977901

IUPAC[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
SMILESO=C(Oc1cc2c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3c2cc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C60H30N6O24/c67-55(31-1-13-37(14-2-31)61(73)74)85-49-25-43-44(26-50(49)86-56(68)32-3-15-38(16-4-32)62(75)76)46-28-52(88-58(70)34-7-19-40(20-8-34)64(79)80)54(90-60(72)36-11-23-42(24-12-36)66(83)84)30-48(46)47-29-53(89-59(71)35-9-21-41(22-10-35)65(81)82)51(27-45(43)47)87-57(69)33-5-17-39(18-6-33)63(77)78/h1-30H
InChIKeyOZTSNMVWHSLPDS-UHFFFAOYSA-N
MW1218.92 g/mol
LogP11.91
Rot. Bonds18

About [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate

[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate (PubChem CID 100977901) has the molecular formula C60H30N6O24 and a molecular weight of 1218.92 g/mol. Its IUPAC name is [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
PubChem CID100977901
Molecular FormulaC60H30N6O24
Molecular Weight1218.92 g/mol
Exact Mass1218.13
IUPAC Name[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
SMILESO=C(Oc1cc2c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3c2cc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C60H30N6O24/c67-55(31-1-13-37(14-2-31)61(73)74)85-49-25-43-44(26-50(49)86-56(68)32-3-15-38(16-4-32)62(75)76)46-28-52(88-58(70)34-7-19-40(20-8-34)64(79)80)54(90-60(72)36-11-23-42(24-12-36)66(83)84)30-48(46)47-29-53(89-59(71)35-9-21-41(22-10-35)65(81)82)51(27-45(43)47)87-57(69)33-5-17-39(18-6-33)63(77)78/h1-30H
InChIKeyOZTSNMVWHSLPDS-UHFFFAOYSA-N
XLogP11.91
TPSA416.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.92
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate with MolForge

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Related Compounds

(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
CID 100970376
(2-acetyl-5-methylphenyl) 4-nitrobenzoate
CID 776082
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
furan-3-yl 4-nitrobenzoate
CID 140815921
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
CID 4924587
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153

Frequently Asked Questions

What is the IUPAC name of [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate?
The IUPAC name of [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate (CID 100977901) is [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate?
The canonical SMILES for [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate is O=C(Oc1cc2c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3c3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3c2cc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate?
The InChIKey is OZTSNMVWHSLPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30N6O24/c67-55(31-1-13-37(14-2-31)61(73)74)85-49-25-43-44(26-50(49)86-56(68)32-3-15-38(16-4-32)62(75)76)46-28-52(88-58(70)34-7-19-40(20-8-34)64(79)80)54(90-60(72)36-11-23-42(24-12-36)66(83)84)30-48(46)47-29-53(89-59(71)35-9-21-41(22-10-35)65(81)82)51(27-45(43)47)87-57(69)33-5-17-39(18-6-33)63(77)78/h1-30H.
What are the key properties of [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate?
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate has a molecular weight of 1218.92 g/mol, XLogP of 11.91, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 100977901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).