4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene

C30H9F12N3 — CID 164527847

IUPAC4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene
SMILESFC1(F)c2ncc3c(c2C(F)(F)C1(F)F)c1cc2c4ccccc4ccc2c2c4c5c(ncc4n3c12)C(F)(F)C(F)(F)C5(F)F
InChIInChI=1S/C30H9F12N3/c31-25(32)20-17-14-7-13-11-4-2-1-3-10(11)5-6-12(13)18-19-16(9-44-24-21(19)26(33,34)30(41,42)28(24,37)38)45(22(14)18)15(17)8-43-23(20)27(35,36)29(25,39)40/h1-9H
InChIKeySDFXSOSATSBFRR-UHFFFAOYSA-N
MW639.40 g/mol
LogP9.60
Rot. Bonds

About 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene

4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene (PubChem CID 164527847) has the molecular formula C30H9F12N3 and a molecular weight of 639.40 g/mol. Its IUPAC name is 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene.

Molecular Properties

Compound Name4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene
PubChem CID164527847
Molecular FormulaC30H9F12N3
Molecular Weight639.40 g/mol
Exact Mass639.06
IUPAC Name4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene
SMILESFC1(F)c2ncc3c(c2C(F)(F)C1(F)F)c1cc2c4ccccc4ccc2c2c4c5c(ncc4n3c12)C(F)(F)C(F)(F)C5(F)F
InChIInChI=1S/C30H9F12N3/c31-25(32)20-17-14-7-13-11-4-2-1-3-10(11)5-6-12(13)18-19-16(9-44-24-21(19)26(33,34)30(41,42)28(24,37)38)45(22(14)18)15(17)8-43-23(20)27(35,36)29(25,39)40/h1-9H
InChIKeySDFXSOSATSBFRR-UHFFFAOYSA-N
XLogP9.60
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.40
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene with MolForge

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Related Compounds

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11-Methyl-6-naphthalen-1-ylindolizino[3,2-c]quinoline
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9-Methyl-6-naphthalen-1-ylindolizino[3,2-c]quinoline
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6-Methyl-9-[3-[6-[6-[3-[6-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene?
The IUPAC name of 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene (CID 164527847) is 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene.
What is the SMILES notation for 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene?
The canonical SMILES for 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene is FC1(F)c2ncc3c(c2C(F)(F)C1(F)F)c1cc2c4ccccc4ccc2c2c4c5c(ncc4n3c12)C(F)(F)C(F)(F)C5(F)F.
What is the InChIKey of 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene?
The InChIKey is SDFXSOSATSBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H9F12N3/c31-25(32)20-17-14-7-13-11-4-2-1-3-10(11)5-6-12(13)18-19-16(9-44-24-21(19)26(33,34)30(41,42)28(24,37)38)45(22(14)18)15(17)8-43-23(20)27(35,36)29(25,39)40/h1-9H.
What are the key properties of 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene?
4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene has a molecular weight of 639.40 g/mol, XLogP of 9.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,16,16,17,17,18,18-dodecafluoro-8,11,14-triazanonacyclo[19.11.1.02,10.03,7.011,33.012,20.015,19.022,31.025,30]tritriaconta-1(33),2,7,9,12,14,19,21,23,25,27,29,31-tridecaene is sourced from PubChem (CID 164527847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).