9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene

C42H20F6 — CID 46177256

IUPAC9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
SMILESFC(F)(F)c1ccc(-c2c3cccc4c5cccc6c(-c7ccc(C(F)(F)F)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1
InChIInChI=1S/C42H20F6/c43-41(44,45)23-17-13-21(14-18-23)33-29-9-1-5-25-26-6-2-11-31-34(22-15-19-24(20-16-22)42(46,47)48)32-12-4-8-28-27-7-3-10-30(33)37(27)39(35(25)29)40(36(26)31)38(28)32/h1-20H
InChIKeyBKJGQTKYALFKLE-UHFFFAOYSA-N
MW638.61 g/mol
LogP13.44
Rot. Bonds2

About 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene

9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene (PubChem CID 46177256) has the molecular formula C42H20F6 and a molecular weight of 638.61 g/mol. Its IUPAC name is 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene.

Molecular Properties

Compound Name9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
PubChem CID46177256
Molecular FormulaC42H20F6
Molecular Weight638.61 g/mol
Exact Mass638.15
IUPAC Name9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
SMILESFC(F)(F)c1ccc(-c2c3cccc4c5cccc6c(-c7ccc(C(F)(F)F)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1
InChIInChI=1S/C42H20F6/c43-41(44,45)23-17-13-21(14-18-23)33-29-9-1-5-25-26-6-2-11-31-34(22-15-19-24(20-16-22)42(46,47)48)32-12-4-8-28-27-7-3-10-30(33)37(27)39(35(25)29)40(36(26)31)38(28)32/h1-20H
InChIKeyBKJGQTKYALFKLE-UHFFFAOYSA-N
XLogP13.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
The IUPAC name of 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene (CID 46177256) is 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene.
What is the SMILES notation for 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
The canonical SMILES for 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene is FC(F)(F)c1ccc(-c2c3cccc4c5cccc6c(-c7ccc(C(F)(F)F)cc7)c7cccc8c9cccc2c9c(c34)c(c65)c78)cc1.
What is the InChIKey of 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
The InChIKey is BKJGQTKYALFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F6/c43-41(44,45)23-17-13-21(14-18-23)33-29-9-1-5-25-26-6-2-11-31-34(22-15-19-24(20-16-22)42(46,47)48)32-12-4-8-28-27-7-3-10-30(33)37(27)39(35(25)29)40(36(26)31)38(28)32/h1-20H.
What are the key properties of 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene?
9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene has a molecular weight of 638.61 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-bis[4-(trifluoromethyl)phenyl]octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene is sourced from PubChem (CID 46177256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).