2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene

C42H57N3O12 — CID 100951753

IUPAC2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
SMILESCCCCOc1cc2c(c([N+](=O)[O-])c1OCCCC)c1cc(OCCCC)c(OCCCC)c([N+](=O)[O-])c1c1cc(OCCCC)c(OCCCC)c([N+](=O)[O-])c21
InChIInChI=1S/C42H57N3O12/c1-7-13-19-52-31-25-28-34(37(43(46)47)40(31)55-22-16-10-4)29-26-32(53-20-14-8-2)42(57-24-18-12-6)39(45(50)51)36(29)30-27-33(54-21-15-9-3)41(56-23-17-11-5)38(35(28)30)44(48)49/h25-27H,7-24H2,1-6H3
InChIKeyHEPRMEFACKWDPK-UHFFFAOYSA-N
MW795.93 g/mol
LogP11.94
Rot. Bonds27

About 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene

2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene (PubChem CID 100951753) has the molecular formula C42H57N3O12 and a molecular weight of 795.93 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
PubChem CID100951753
Molecular FormulaC42H57N3O12
Molecular Weight795.93 g/mol
Exact Mass795.39
IUPAC Name2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
SMILESCCCCOc1cc2c(c([N+](=O)[O-])c1OCCCC)c1cc(OCCCC)c(OCCCC)c([N+](=O)[O-])c1c1cc(OCCCC)c(OCCCC)c([N+](=O)[O-])c21
InChIInChI=1S/C42H57N3O12/c1-7-13-19-52-31-25-28-34(37(43(46)47)40(31)55-22-16-10-4)29-26-32(53-20-14-8-2)42(57-24-18-12-6)39(45(50)51)36(29)30-27-33(54-21-15-9-3)41(56-23-17-11-5)38(35(28)30)44(48)49/h25-27H,7-24H2,1-6H3
InChIKeyHEPRMEFACKWDPK-UHFFFAOYSA-N
XLogP11.94
TPSA184.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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
1-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
CID 15488138
1-chloro-5,9-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112105
12-chloro-1,5-dinitro-2,3,6,7,10,11-hexaoctoxytriphenylene
CID 102112107
1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 100951761
3-butoxy-5-methoxy-4-nitrophenol
CID 71221076
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
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
1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
CID 174611948
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene?
The IUPAC name of 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene (CID 100951753) is 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene is CCCCOc1cc2c(c([N+](=O)[O-])c1OCCCC)c1cc(OCCCC)c(OCCCC)c([N+](=O)[O-])c1c1cc(OCCCC)c(OCCCC)c([N+](=O)[O-])c21.
What is the InChIKey of 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene?
The InChIKey is HEPRMEFACKWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O12/c1-7-13-19-52-31-25-28-34(37(43(46)47)40(31)55-22-16-10-4)29-26-32(53-20-14-8-2)42(57-24-18-12-6)39(45(50)51)36(29)30-27-33(54-21-15-9-3)41(56-23-17-11-5)38(35(28)30)44(48)49/h25-27H,7-24H2,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene?
2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene has a molecular weight of 795.93 g/mol, XLogP of 11.94, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene is sourced from PubChem (CID 100951753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).