(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate

C50H65NO9 — CID 100970376

IUPAC(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C50H65NO9/c1-6-11-16-27-55-43-26-25-38-39-32-44(56-28-17-12-7-2)45(57-29-18-13-8-3)33-40(39)41-34-47(60-50(52)36-21-23-37(24-22-36)51(53)54)46(58-30-19-14-9-4)35-42(41)48(38)49(43)59-31-20-15-10-5/h21-26,32-35H,6-20,27-31H2,1-5H3
InChIKeyYZKYZJAZJYDEAH-UHFFFAOYSA-N
MW824.07 g/mol
LogP14.12
Rot. Bonds28

About (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate

(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate (PubChem CID 100970376) has the molecular formula C50H65NO9 and a molecular weight of 824.07 g/mol. Its IUPAC name is (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
PubChem CID100970376
Molecular FormulaC50H65NO9
Molecular Weight824.07 g/mol
Exact Mass823.47
IUPAC Name(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C50H65NO9/c1-6-11-16-27-55-43-26-25-38-39-32-44(56-28-17-12-7-2)45(57-29-18-13-8-3)33-40(39)41-34-47(60-50(52)36-21-23-37(24-22-36)51(53)54)46(58-30-19-14-9-4)35-42(41)48(38)49(43)59-31-20-15-10-5/h21-26,32-35H,6-20,27-31H2,1-5H3
InChIKeyYZKYZJAZJYDEAH-UHFFFAOYSA-N
XLogP14.12
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.07
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
CID 100970378
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
CID 15488138
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 100951761
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523

Frequently Asked Questions

What is the IUPAC name of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate?
The IUPAC name of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate (CID 100970376) is (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate.
What is the SMILES notation for (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate?
The canonical SMILES for (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate is CCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate?
The InChIKey is YZKYZJAZJYDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65NO9/c1-6-11-16-27-55-43-26-25-38-39-32-44(56-28-17-12-7-2)45(57-29-18-13-8-3)33-40(39)41-34-47(60-50(52)36-21-23-37(24-22-36)51(53)54)46(58-30-19-14-9-4)35-42(41)48(38)49(43)59-31-20-15-10-5/h21-26,32-35H,6-20,27-31H2,1-5H3.
What are the key properties of (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate?
(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate has a molecular weight of 824.07 g/mol, XLogP of 14.12, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate is sourced from PubChem (CID 100970376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).