12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene

C66H105ClN2O10 — CID 102112107

IUPAC12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)c(Cl)c3c3c([N+](=O)[O-])c(OCCCCCCCC)c(OCCCCCCCC)cc3c2c([N+](=O)[O-])c1OCCCCCCCC
InChIInChI=1S/C66H105ClN2O10/c1-7-13-19-25-31-37-43-74-55-50-53-52-49-56(75-44-38-32-26-20-14-8-2)65(78-47-41-35-29-23-17-11-5)62(68(70)71)58(52)54-51-57(76-45-39-33-27-21-15-9-3)66(79-48-42-36-30-24-18-12-6)63(69(72)73)60(54)59(53)61(67)64(55)77-46-40-34-28-22-16-10-4/h49-51H,7-48H2,1-6H3
InChIKeyLYJAKUNEKLZJRE-UHFFFAOYSA-N
MW1122.02 g/mol
LogP22.05
Rot. Bonds50

About 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene

12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene (PubChem CID 102112107) has the molecular formula C66H105ClN2O10 and a molecular weight of 1122.02 g/mol. Its IUPAC name is 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene.

Molecular Properties

Compound Name12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene
PubChem CID102112107
Molecular FormulaC66H105ClN2O10
Molecular Weight1122.02 g/mol
Exact Mass1120.75
IUPAC Name12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)c(Cl)c3c3c([N+](=O)[O-])c(OCCCCCCCC)c(OCCCCCCCC)cc3c2c([N+](=O)[O-])c1OCCCCCCCC
InChIInChI=1S/C66H105ClN2O10/c1-7-13-19-25-31-37-43-74-55-50-53-52-49-56(75-44-38-32-26-20-14-8-2)65(78-47-41-35-29-23-17-11-5)62(68(70)71)58(52)54-51-57(76-45-39-33-27-21-15-9-3)66(79-48-42-36-30-24-18-12-6)63(69(72)73)60(54)59(53)61(67)64(55)77-46-40-34-28-22-16-10-4/h49-51H,7-48H2,1-6H3
InChIKeyLYJAKUNEKLZJRE-UHFFFAOYSA-N
XLogP22.05
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.02
LogP ≤ 522.05
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-chloro-5,9-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112105
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101
1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
CID 15488138
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
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
2-nitro-1,3-dioctoxybenzene
CID 537243
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene?
The IUPAC name of 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene (CID 102112107) is 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene.
What is the SMILES notation for 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene?
The canonical SMILES for 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene is CCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)c(Cl)c3c3c([N+](=O)[O-])c(OCCCCCCCC)c(OCCCCCCCC)cc3c2c([N+](=O)[O-])c1OCCCCCCCC.
What is the InChIKey of 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene?
The InChIKey is LYJAKUNEKLZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H105ClN2O10/c1-7-13-19-25-31-37-43-74-55-50-53-52-49-56(75-44-38-32-26-20-14-8-2)65(78-47-41-35-29-23-17-11-5)62(68(70)71)58(52)54-51-57(76-45-39-33-27-21-15-9-3)66(79-48-42-36-30-24-18-12-6)63(69(72)73)60(54)59(53)61(67)64(55)77-46-40-34-28-22-16-10-4/h49-51H,7-48H2,1-6H3.
What are the key properties of 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene?
12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene has a molecular weight of 1122.02 g/mol, XLogP of 22.05, 50 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene is sourced from PubChem (CID 102112107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).