1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol

C43H61NO8 — CID 100951761

IUPAC1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c([N+](=O)[O-])c(O)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C43H61NO8/c1-6-11-16-21-48-36-26-31-32-27-38(50-23-18-13-8-3)39(51-24-19-14-9-4)29-34(32)41-35(33(31)28-37(36)49-22-17-12-7-2)30-40(52-25-20-15-10-5)43(45)42(41)44(46)47/h26-30,45H,6-25H2,1-5H3
InChIKeyJPVRHAMAWNMISB-UHFFFAOYSA-N
MW719.96 g/mol
LogP12.60
Rot. Bonds26

About 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol

1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol (PubChem CID 100951761) has the molecular formula C43H61NO8 and a molecular weight of 719.96 g/mol. Its IUPAC name is 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol.

Molecular Properties

Compound Name1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
PubChem CID100951761
Molecular FormulaC43H61NO8
Molecular Weight719.96 g/mol
Exact Mass719.44
IUPAC Name1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c([N+](=O)[O-])c(O)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C43H61NO8/c1-6-11-16-21-48-36-26-31-32-27-38(50-23-18-13-8-3)39(51-24-19-14-9-4)29-34(32)41-35(33(31)28-37(36)49-22-17-12-7-2)30-40(52-25-20-15-10-5)43(45)42(41)44(46)47/h26-30,45H,6-25H2,1-5H3
InChIKeyJPVRHAMAWNMISB-UHFFFAOYSA-N
XLogP12.60
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.96
LogP ≤ 512.60
H-Bond Donors ≤ 51
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-nitro-2,3,6,7,10,11-hexapentoxytriphenylene
CID 15488138
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
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
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
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol?
The IUPAC name of 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol (CID 100951761) is 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol.
What is the SMILES notation for 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol?
The canonical SMILES for 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3c([N+](=O)[O-])c(O)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol?
The InChIKey is JPVRHAMAWNMISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61NO8/c1-6-11-16-21-48-36-26-31-32-27-38(50-23-18-13-8-3)39(51-24-19-14-9-4)29-34(32)41-35(33(31)28-37(36)49-22-17-12-7-2)30-40(52-25-20-15-10-5)43(45)42(41)44(46)47/h26-30,45H,6-25H2,1-5H3.
What are the key properties of 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol?
1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol has a molecular weight of 719.96 g/mol, XLogP of 12.60, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3,6,7,10,11-pentapentoxytriphenylen-2-ol is sourced from PubChem (CID 100951761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).