1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene

C48H71NO8 — CID 15488138

IUPAC1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c([N+](=O)[O-])c(OCCCCC)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C48H71NO8/c1-7-13-19-25-52-41-31-36-37-32-43(54-27-21-15-9-3)44(55-28-22-16-10-4)34-39(37)46-40(38(36)33-42(41)53-26-20-14-8-2)35-45(56-29-23-17-11-5)48(47(46)49(50)51)57-30-24-18-12-6/h31-35H,7-30H2,1-6H3
InChIKeyMYDGBKWMZQBCQQ-UHFFFAOYSA-N
MW790.09 g/mol
LogP14.47
Rot. Bonds31

About 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene

1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene (PubChem CID 15488138) has the molecular formula C48H71NO8 and a molecular weight of 790.09 g/mol. Its IUPAC name is 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene.

Molecular Properties

Compound Name1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
PubChem CID15488138
Molecular FormulaC48H71NO8
Molecular Weight790.09 g/mol
Exact Mass789.52
IUPAC Name1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c([N+](=O)[O-])c(OCCCCC)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C48H71NO8/c1-7-13-19-25-52-41-31-36-37-32-43(54-27-21-15-9-3)44(55-28-22-16-10-4)34-39(37)46-40(38(36)33-42(41)53-26-20-14-8-2)35-45(56-29-23-17-11-5)48(47(46)49(50)51)57-30-24-18-12-6/h31-35H,7-30H2,1-6H3
InChIKeyMYDGBKWMZQBCQQ-UHFFFAOYSA-N
XLogP14.47
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.09
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101
2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
CID 100951753
1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 100951761
12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene
CID 102112107
1-chloro-5,9-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112105
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene?
The IUPAC name of 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene (CID 15488138) is 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene.
What is the SMILES notation for 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene?
The canonical SMILES for 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c([N+](=O)[O-])c(OCCCCC)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene?
The InChIKey is MYDGBKWMZQBCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71NO8/c1-7-13-19-25-52-41-31-36-37-32-43(54-27-21-15-9-3)44(55-28-22-16-10-4)34-39(37)46-40(38(36)33-42(41)53-26-20-14-8-2)35-45(56-29-23-17-11-5)48(47(46)49(50)51)57-30-24-18-12-6/h31-35H,7-30H2,1-6H3.
What are the key properties of 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene?
1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene has a molecular weight of 790.09 g/mol, XLogP of 14.47, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene is sourced from PubChem (CID 15488138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).