2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone

C45H77N5O4 — CID 10101605

IUPAC2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)nc2n(CCCCCCCCCCCCCCCCCC)c3[nH]c(=O)[nH]c(=O)c3cc-2c1=O
InChIInChI=1S/C45H77N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-40-38(42(51)48-44(53)46-40)37-39-41(49)47-45(54)50(43(39)52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,46,48,51,53)
InChIKeyTWDQQUNRSCUAGC-UHFFFAOYSA-N
MW752.14 g/mol
LogP11.56
Rot. Bonds34

About 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone

2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone (PubChem CID 10101605) has the molecular formula C45H77N5O4 and a molecular weight of 752.14 g/mol. Its IUPAC name is 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone.

Molecular Properties

Compound Name2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone
PubChem CID10101605
Molecular FormulaC45H77N5O4
Molecular Weight752.14 g/mol
Exact Mass751.60
IUPAC Name2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone
SMILESCCCCCCCCCCCCCCCCCCn1c(=O)nc2n(CCCCCCCCCCCCCCCCCC)c3[nH]c(=O)[nH]c(=O)c3cc-2c1=O
InChIInChI=1S/C45H77N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-40-38(42(51)48-44(53)46-40)37-39-41(49)47-45(54)50(43(39)52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,46,48,51,53)
InChIKeyTWDQQUNRSCUAGC-UHFFFAOYSA-N
XLogP11.56
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.14
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone with MolForge

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Related Compounds

2,6-dioctadecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
CID 177475794
2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
CID 135474737
3-decyl-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429823
3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
CID 100984174
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
CID 7551758
10-ethyl-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
CID 71421175
3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429811
3-decyl-2,6-dimethylpyrimidin-4-one
CID 175080397
1,3-dipentyl-5H-pyrimido[5,4-d]pyrimidine-2,4,6,8-tetrone
CID 25101097
4-pentyl-1H-quinoxaline-2,3-dione
CID 169224633

Frequently Asked Questions

What is the IUPAC name of 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone?
The IUPAC name of 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone (CID 10101605) is 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone.
What is the SMILES notation for 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone?
The canonical SMILES for 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone is CCCCCCCCCCCCCCCCCCn1c(=O)nc2n(CCCCCCCCCCCCCCCCCC)c3[nH]c(=O)[nH]c(=O)c3cc-2c1=O.
What is the InChIKey of 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone?
The InChIKey is TWDQQUNRSCUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-40-38(42(51)48-44(53)46-40)37-39-41(49)47-45(54)50(43(39)52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,46,48,51,53).
What are the key properties of 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone?
2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone has a molecular weight of 752.14 g/mol, XLogP of 11.56, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone is sourced from PubChem (CID 10101605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).