11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline

C40H54N4O2 — CID 102391462

IUPAC11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline
SMILESCCCCCCCCCCOCc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1COCCCCCCCCCC
InChIInChI=1S/C40H54N4O2/c1-3-5-7-9-11-13-15-17-25-45-29-31-27-35-36(28-32(31)30-46-26-18-16-14-12-10-8-6-4-2)44-40-34-22-20-24-42-38(34)37-33(39(40)43-35)21-19-23-41-37/h19-24,27-28H,3-18,25-26,29-30H2,1-2H3
InChIKeyRLSUFOFFIYWNBF-UHFFFAOYSA-N
MW622.90 g/mol
LogP11.19
Rot. Bonds22

About 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline

11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline (PubChem CID 102391462) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline.

Molecular Properties

Compound Name11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline
PubChem CID102391462
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC Name11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline
SMILESCCCCCCCCCCOCc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1COCCCCCCCCCC
InChIInChI=1S/C40H54N4O2/c1-3-5-7-9-11-13-15-17-25-45-29-31-27-35-36(28-32(31)30-46-26-18-16-14-12-10-8-6-4-2)44-40-34-22-20-24-42-38(34)37-33(39(40)43-35)21-19-23-41-37/h19-24,27-28H,3-18,25-26,29-30H2,1-2H3
InChIKeyRLSUFOFFIYWNBF-UHFFFAOYSA-N
XLogP11.19
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(octoxymethyl)quinolin-8-ol;hydrochloride
CID 46946912
1-(hexoxymethyl)naphthalene
CID 18427527
3-(heptoxymethyl)quinolin-2-amine
CID 62194119
3-(octacosoxymethyl)-1H-indole
CID 11512197
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
3-(hexoxymethyl)-N-methylquinolin-2-amine
CID 62193412
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
3-(hexoxymethyl)pyridine-2-carboximidamide
CID 62895257
9,10-dioctoxyanthracene
CID 21304201
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
CID 71762373
azanide;2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;ruthenium
CID 164779457
2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122

Frequently Asked Questions

What is the IUPAC name of 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline?
The IUPAC name of 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline (CID 102391462) is 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline.
What is the SMILES notation for 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline?
The canonical SMILES for 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline is CCCCCCCCCCOCc1cc2nc3c4cccnc4c4ncccc4c3nc2cc1COCCCCCCCCCC.
What is the InChIKey of 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline?
The InChIKey is RLSUFOFFIYWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O2/c1-3-5-7-9-11-13-15-17-25-45-29-31-27-35-36(28-32(31)30-46-26-18-16-14-12-10-8-6-4-2)44-40-34-22-20-24-42-38(34)37-33(39(40)43-35)21-19-23-41-37/h19-24,27-28H,3-18,25-26,29-30H2,1-2H3.
What are the key properties of 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline?
11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline has a molecular weight of 622.90 g/mol, XLogP of 11.19, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-bis(decoxymethyl)quinoxalino[2,3-f][1,10]phenanthroline is sourced from PubChem (CID 102391462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).