8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C50H24F12 — CID 146161748

IUPAC8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESFC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)c3ccc4ccc5c6c7c(ccc8ccc2c(c3c46)c87)C5(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C50H24F12/c51-47(52,53)31-13-5-27(6-14-31)45(28-7-15-32(16-8-28)48(54,55)56)35-21-1-25-2-22-36-42-39(25)41(35)43-37(45)23-3-26-4-24-38(44(42)40(26)43)46(36,29-9-17-33(18-10-29)49(57,58)59)30-11-19-34(20-12-30)50(60,61)62/h1-24H
InChIKeyNSVJDQONJPCROL-UHFFFAOYSA-N
MW852.72 g/mol
LogP15.20
Rot. Bonds4

About 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 146161748) has the molecular formula C50H24F12 and a molecular weight of 852.72 g/mol. Its IUPAC name is 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

Compound Name8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
PubChem CID146161748
Molecular FormulaC50H24F12
Molecular Weight852.72 g/mol
Exact Mass852.17
IUPAC Name8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
SMILESFC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)c3ccc4ccc5c6c7c(ccc8ccc2c(c3c46)c87)C5(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C50H24F12/c51-47(52,53)31-13-5-27(6-14-31)45(28-7-15-32(16-8-28)48(54,55)56)35-21-1-25-2-22-36-42-39(25)41(35)43-37(45)23-3-26-4-24-38(44(42)40(26)43)46(36,29-9-17-33(18-10-29)49(57,58)59)30-11-19-34(20-12-30)50(60,61)62/h1-24H
InChIKeyNSVJDQONJPCROL-UHFFFAOYSA-N
XLogP15.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.72
LogP ≤ 515.20
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'}

Analyze 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The IUPAC name of 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 146161748) is 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.
What is the SMILES notation for 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The canonical SMILES for 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is FC(F)(F)c1ccc(C2(c3ccc(C(F)(F)F)cc3)c3ccc4ccc5c6c7c(ccc8ccc2c(c3c46)c87)C5(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
The InChIKey is NSVJDQONJPCROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24F12/c51-47(52,53)31-13-5-27(6-14-31)45(28-7-15-32(16-8-28)48(54,55)56)35-21-1-25-2-22-36-42-39(25)41(35)43-37(45)23-3-26-4-24-38(44(42)40(26)43)46(36,29-9-17-33(18-10-29)49(57,58)59)30-11-19-34(20-12-30)50(60,61)62/h1-24H.
What are the key properties of 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?
8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 852.72 g/mol, XLogP of 15.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,22,22-tetrakis[4-(trifluoromethyl)phenyl]heptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 146161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).