1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene

C84H142N2O10 — CID 102112101

IUPAC1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
SMILESCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCC)c1c([N+](=O)[O-])c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)cc1c1cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c([N+](=O)[O-])c21
InChIInChI=1S/C84H142N2O10/c1-7-13-19-25-31-37-43-49-55-61-91-75-67-71-72(68-76(75)92-62-56-50-44-38-32-26-20-14-8-2)80-74(70-78(94-64-58-52-46-40-34-28-22-16-10-4)84(82(80)86(89)90)96-66-60-54-48-42-36-30-24-18-12-6)73-69-77(93-63-57-51-45-39-33-27-21-15-9-3)83(81(79(71)73)85(87)88)95-65-59-53-47-41-35-29-23-17-11-5/h67-70H,7-66H2,1-6H3
InChIKeyKMAWABDLSVYQAV-UHFFFAOYSA-N
MW1340.06 g/mol
LogP28.42
Rot. Bonds68

About 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene

1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene (PubChem CID 102112101) has the molecular formula C84H142N2O10 and a molecular weight of 1340.06 g/mol. Its IUPAC name is 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene.

Molecular Properties

Compound Name1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
PubChem CID102112101
Molecular FormulaC84H142N2O10
Molecular Weight1340.06 g/mol
Exact Mass1339.07
IUPAC Name1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
SMILESCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCC)c1c([N+](=O)[O-])c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)cc1c1cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c([N+](=O)[O-])c21
InChIInChI=1S/C84H142N2O10/c1-7-13-19-25-31-37-43-49-55-61-91-75-67-71-72(68-76(75)92-62-56-50-44-38-32-26-20-14-8-2)80-74(70-78(94-64-58-52-46-40-34-28-22-16-10-4)84(82(80)86(89)90)96-66-60-54-48-42-36-30-24-18-12-6)73-69-77(93-63-57-51-45-39-33-27-21-15-9-3)83(81(79(71)73)85(87)88)95-65-59-53-47-41-35-29-23-17-11-5/h67-70H,7-66H2,1-6H3
InChIKeyKMAWABDLSVYQAV-UHFFFAOYSA-N
XLogP28.42
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds68
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.06
LogP ≤ 528.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
CID 15488138
2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
CID 100951753
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
1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 100951761
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
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-nitro-1,3-dioctoxybenzene
CID 537243
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884

Frequently Asked Questions

What is the IUPAC name of 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene?
The IUPAC name of 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene (CID 102112101) is 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene.
What is the SMILES notation for 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene?
The canonical SMILES for 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene is CCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCC)c1c([N+](=O)[O-])c(OCCCCCCCCCCC)c(OCCCCCCCCCCC)cc1c1cc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c([N+](=O)[O-])c21.
What is the InChIKey of 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene?
The InChIKey is KMAWABDLSVYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H142N2O10/c1-7-13-19-25-31-37-43-49-55-61-91-75-67-71-72(68-76(75)92-62-56-50-44-38-32-26-20-14-8-2)80-74(70-78(94-64-58-52-46-40-34-28-22-16-10-4)84(82(80)86(89)90)96-66-60-54-48-42-36-30-24-18-12-6)73-69-77(93-63-57-51-45-39-33-27-21-15-9-3)83(81(79(71)73)85(87)88)95-65-59-53-47-41-35-29-23-17-11-5/h67-70H,7-66H2,1-6H3.
What are the key properties of 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene?
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene has a molecular weight of 1340.06 g/mol, XLogP of 28.42, 68 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene is sourced from PubChem (CID 102112101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).