2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione

C76H79N5O6 — CID 158164973

IUPAC2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCC(CC)N1C(=O)c2cccc3c(-c4ccccc4)ccc(c23)C1=O.CCCCCC(CC)N1C(=O)c2cccc3c(-c4ccccn4)ccc(c23)C1=O.CCCCCC(CC)N1C(=O)c2cccc3c(-c4cccnc4)ccc(c23)C1=O
InChIInChI=1S/C26H27NO2.2C25H26N2O2/c1-3-5-7-13-19(4-2)27-25(28)22-15-10-14-21-20(18-11-8-6-9-12-18)16-17-23(24(21)22)26(27)29;1-3-5-6-10-18(4-2)27-24(28)21-12-7-11-20-19(17-9-8-15-26-16-17)13-14-22(23(20)21)25(27)29;1-3-5-6-10-17(4-2)27-24(28)20-12-9-11-19-18(22-13-7-8-16-26-22)14-15-21(23(19)20)25(27)29/h6,8-12,14-17,19H,3-5,7,13H2,1-2H3;7-9,11-16,18H,3-6,10H2,1-2H3;7-9,11-17H,3-6,10H2,1-2H3
InChIKeyFWSPFLHZVOKDLY-UHFFFAOYSA-N
MW1158.50 g/mol
LogP18.18
Rot. Bonds21

About 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione

2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 158164973) has the molecular formula C76H79N5O6 and a molecular weight of 1158.50 g/mol. Its IUPAC name is 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID158164973
Molecular FormulaC76H79N5O6
Molecular Weight1158.50 g/mol
Exact Mass1157.60
IUPAC Name2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCC(CC)N1C(=O)c2cccc3c(-c4ccccc4)ccc(c23)C1=O.CCCCCC(CC)N1C(=O)c2cccc3c(-c4ccccn4)ccc(c23)C1=O.CCCCCC(CC)N1C(=O)c2cccc3c(-c4cccnc4)ccc(c23)C1=O
InChIInChI=1S/C26H27NO2.2C25H26N2O2/c1-3-5-7-13-19(4-2)27-25(28)22-15-10-14-21-20(18-11-8-6-9-12-18)16-17-23(24(21)22)26(27)29;1-3-5-6-10-18(4-2)27-24(28)21-12-7-11-20-19(17-9-8-15-26-16-17)13-14-22(23(20)21)25(27)29;1-3-5-6-10-17(4-2)27-24(28)20-12-9-11-19-18(22-13-7-8-16-26-22)14-15-21(23(19)20)25(27)29/h6,8-12,14-17,19H,3-5,7,13H2,1-2H3;7-9,11-16,18H,3-6,10H2,1-2H3;7-9,11-17H,3-6,10H2,1-2H3
InChIKeyFWSPFLHZVOKDLY-UHFFFAOYSA-N
XLogP18.18
TPSA137.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.50
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione (CID 158164973) is 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione is CCCCCC(CC)N1C(=O)c2cccc3c(-c4ccccc4)ccc(c23)C1=O.CCCCCC(CC)N1C(=O)c2cccc3c(-c4ccccn4)ccc(c23)C1=O.CCCCCC(CC)N1C(=O)c2cccc3c(-c4cccnc4)ccc(c23)C1=O.
What is the InChIKey of 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is FWSPFLHZVOKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2.2C25H26N2O2/c1-3-5-7-13-19(4-2)27-25(28)22-15-10-14-21-20(18-11-8-6-9-12-18)16-17-23(24(21)22)26(27)29;1-3-5-6-10-18(4-2)27-24(28)21-12-7-11-20-19(17-9-8-15-26-16-17)13-14-22(23(20)21)25(27)29;1-3-5-6-10-17(4-2)27-24(28)20-12-9-11-19-18(22-13-7-8-16-26-22)14-15-21(23(19)20)25(27)29/h6,8-12,14-17,19H,3-5,7,13H2,1-2H3;7-9,11-16,18H,3-6,10H2,1-2H3;7-9,11-17H,3-6,10H2,1-2H3.
What are the key properties of 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione?
2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 1158.50 g/mol, XLogP of 18.18, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yl-6-phenylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione;2-octan-3-yl-6-pyridin-3-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 158164973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).