2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione

C42H28F13NO3 — CID 102402872

IUPAC2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCOc1ccc2cc(C#Cc3ccc(N4C(=O)c5cccc6c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c56)C4=O)cc3)ccc2c1
InChIInChI=1S/C42H28F13NO3/c1-2-3-4-5-21-59-29-18-15-26-22-25(11-14-27(26)23-29)10-9-24-12-16-28(17-13-24)56-35(57)31-8-6-7-30-33(20-19-32(34(30)31)36(56)58)37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h6-8,11-20,22-23H,2-5,21H2,1H3
InChIKeyPQGVTPSPZRJPFU-UHFFFAOYSA-N
MW841.66 g/mol
LogP12.35
Rot. Bonds12

About 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione

2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 102402872) has the molecular formula C42H28F13NO3 and a molecular weight of 841.66 g/mol. Its IUPAC name is 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
PubChem CID102402872
Molecular FormulaC42H28F13NO3
Molecular Weight841.66 g/mol
Exact Mass841.19
IUPAC Name2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCCOc1ccc2cc(C#Cc3ccc(N4C(=O)c5cccc6c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c56)C4=O)cc3)ccc2c1
InChIInChI=1S/C42H28F13NO3/c1-2-3-4-5-21-59-29-18-15-26-22-25(11-14-27(26)23-29)10-9-24-12-16-28(17-13-24)56-35(57)31-8-6-7-30-33(20-19-32(34(30)31)36(56)58)37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h6-8,11-20,22-23H,2-5,21H2,1H3
InChIKeyPQGVTPSPZRJPFU-UHFFFAOYSA-N
XLogP12.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.66
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione (CID 102402872) is 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione is CCCCCCOc1ccc2cc(C#Cc3ccc(N4C(=O)c5cccc6c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc(c56)C4=O)cc3)ccc2c1.
What is the InChIKey of 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is PQGVTPSPZRJPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F13NO3/c1-2-3-4-5-21-59-29-18-15-26-22-25(11-14-27(26)23-29)10-9-24-12-16-28(17-13-24)56-35(57)31-8-6-7-30-33(20-19-32(34(30)31)36(56)58)37(43,44)38(45,46)39(47,48)40(49,50)41(51,52)42(53,54)55/h6-8,11-20,22-23H,2-5,21H2,1H3.
What are the key properties of 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione?
2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 841.66 g/mol, XLogP of 12.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102402872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).