4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

C23H14F2 — CID 23236126

IUPAC4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCc1cc2ccc3ccc4cccc(F)c4c3c2c2c(F)cccc12
InChIInChI=1S/C23H14F2/c1-13-12-16-11-10-15-9-8-14-4-2-6-18(24)20(14)21(15)22(16)23-17(13)5-3-7-19(23)25/h2-12H,1H3
InChIKeyJBPQMRAZUGAGBT-UHFFFAOYSA-N
MW328.36 g/mol
LogP6.89
Rot. Bonds

About 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (PubChem CID 23236126) has the molecular formula C23H14F2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
PubChem CID23236126
Molecular FormulaC23H14F2
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCc1cc2ccc3ccc4cccc(F)c4c3c2c2c(F)cccc12
InChIInChI=1S/C23H14F2/c1-13-12-16-11-10-15-9-8-14-4-2-6-18(24)20(14)21(15)22(16)23-17(13)5-3-7-19(23)25/h2-12H,1H3
InChIKeyJBPQMRAZUGAGBT-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene with MolForge

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Related Compounds

4,10-dimethylpyrene
CID 91667650
5-methylpyren-1-amine
CID 23131220
1,3-difluoro-5-methylbenzo[c]phenanthrene
CID 165349618
2,8-difluoro-1-methylnaphthalene
CID 138605112
4-fluoropyrene
CID 15263498
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
1,8-difluoro-3-methylnaphthalene
CID 138605074
21-methylhexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 17876
1,2-dimethylpyrene;ethane
CID 143986089
4,21-dimethylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177492723
benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene
CID 163844933
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689

Frequently Asked Questions

What is the IUPAC name of 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (CID 23236126) is 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is Cc1cc2ccc3ccc4cccc(F)c4c3c2c2c(F)cccc12.
What is the InChIKey of 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The InChIKey is JBPQMRAZUGAGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2/c1-13-12-16-11-10-15-9-8-14-4-2-6-18(24)20(14)21(15)22(16)23-17(13)5-3-7-19(23)25/h2-12H,1H3.
What are the key properties of 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene has a molecular weight of 328.36 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 23236126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).