3,7,8-trifluorohexahelicene

C26H13F3 — CID 167713761

IUPAC3,7,8-trifluorohexahelicene
SMILESFc1ccc2c(ccc3c(F)c(F)c4ccc5ccc6ccccc6c5c4c32)c1
InChIInChI=1S/C26H13F3/c27-17-9-12-19-16(13-17)8-11-20-23(19)24-21(26(29)25(20)28)10-7-15-6-5-14-3-1-2-4-18(14)22(15)24/h1-13H
InChIKeyMKNYPIZWFARDMK-UHFFFAOYSA-N
MW382.38 g/mol
LogP7.87
Rot. Bonds

About 3,7,8-trifluorohexahelicene

3,7,8-trifluorohexahelicene (PubChem CID 167713761) has the molecular formula C26H13F3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 3,7,8-trifluorohexahelicene.

Molecular Properties

Compound Name3,7,8-trifluorohexahelicene
PubChem CID167713761
Molecular FormulaC26H13F3
Molecular Weight382.38 g/mol
Exact Mass382.10
IUPAC Name3,7,8-trifluorohexahelicene
SMILESFc1ccc2c(ccc3c(F)c(F)c4ccc5ccc6ccccc6c5c4c32)c1
InChIInChI=1S/C26H13F3/c27-17-9-12-19-16(13-17)8-11-20-23(19)24-21(26(29)25(20)28)10-7-15-6-5-14-3-1-2-4-18(14)22(15)24/h1-13H
InChIKeyMKNYPIZWFARDMK-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

13,14,15,16-tetrafluorohexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 11304127
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
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
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
2-[(E)-2-(5,6,7,8-tetrafluoronaphthalen-2-yl)ethenyl]benzo[c]phenanthrene
CID 132506941
1,4-difluorobenzo[c]phenanthrene
CID 14938397
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945
13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene
CID 167713759
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trifluorohexahelicene?
The IUPAC name of 3,7,8-trifluorohexahelicene (CID 167713761) is 3,7,8-trifluorohexahelicene.
What is the SMILES notation for 3,7,8-trifluorohexahelicene?
The canonical SMILES for 3,7,8-trifluorohexahelicene is Fc1ccc2c(ccc3c(F)c(F)c4ccc5ccc6ccccc6c5c4c32)c1.
What is the InChIKey of 3,7,8-trifluorohexahelicene?
The InChIKey is MKNYPIZWFARDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F3/c27-17-9-12-19-16(13-17)8-11-20-23(19)24-21(26(29)25(20)28)10-7-15-6-5-14-3-1-2-4-18(14)22(15)24/h1-13H.
What are the key properties of 3,7,8-trifluorohexahelicene?
3,7,8-trifluorohexahelicene has a molecular weight of 382.38 g/mol, XLogP of 7.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trifluorohexahelicene is sourced from PubChem (CID 167713761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).