5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline

C46H22F4N4 — CID 59838812

IUPAC5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline
SMILESFC1(F)c2ccc3c4c(ccc(c24)C1(F)F)-c1c-3c(-c2cc3cccnc3c3ncccc23)c2ccccc2c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C46H22F4N4/c47-45(48)33-15-13-29-37-30(14-16-34(40(33)37)46(45,49)50)39-36(32-22-24-8-4-18-52-42(24)44-28(32)12-6-20-54-44)26-10-2-1-9-25(26)35(38(29)39)31-21-23-7-3-17-51-41(23)43-27(31)11-5-19-53-43/h1-22H
InChIKeyBXNHBMYCCYKZCK-UHFFFAOYSA-N
MW706.70 g/mol
LogP12.36
Rot. Bonds2

About 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline

5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline (PubChem CID 59838812) has the molecular formula C46H22F4N4 and a molecular weight of 706.70 g/mol. Its IUPAC name is 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline
PubChem CID59838812
Molecular FormulaC46H22F4N4
Molecular Weight706.70 g/mol
Exact Mass706.18
IUPAC Name5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline
SMILESFC1(F)c2ccc3c4c(ccc(c24)C1(F)F)-c1c-3c(-c2cc3cccnc3c3ncccc23)c2ccccc2c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C46H22F4N4/c47-45(48)33-15-13-29-37-30(14-16-34(40(33)37)46(45,49)50)39-36(32-22-24-8-4-18-52-42(24)44-28(32)12-6-20-54-44)26-10-2-1-9-25(26)35(38(29)39)31-21-23-7-3-17-51-41(23)43-27(31)11-5-19-53-43/h1-22H
InChIKeyBXNHBMYCCYKZCK-UHFFFAOYSA-N
XLogP12.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline?
The IUPAC name of 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline (CID 59838812) is 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline is FC1(F)c2ccc3c4c(ccc(c24)C1(F)F)-c1c-3c(-c2cc3cccnc3c3ncccc23)c2ccccc2c1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline?
The InChIKey is BXNHBMYCCYKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F4N4/c47-45(48)33-15-13-29-37-30(14-16-34(40(33)37)46(45,49)50)39-36(32-22-24-8-4-18-52-42(24)44-28(32)12-6-20-54-44)26-10-2-1-9-25(26)35(38(29)39)31-21-23-7-3-17-51-41(23)43-27(31)11-5-19-53-43/h1-22H.
What are the key properties of 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline?
5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline has a molecular weight of 706.70 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[16,16,17,17-tetrafluoro-10-(1,10-phenanthrolin-5-yl)-3-hexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl]-1,10-phenanthroline is sourced from PubChem (CID 59838812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).