5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene

C43H34F3NS — CID 118136295

IUPAC5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
SMILESCC(C)(C)c1ccc2sc3c(cc4ccc5cc6c(c7ccc3c4c57)c3cc(C(C)(C)C)ccc3n6-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C43H34F3NS/c1-41(2,3)25-12-16-34-33(22-25)39-29-14-15-30-38-23(18-32-31-21-26(42(4,5)6)13-17-36(31)48-40(30)32)10-11-24(37(29)38)19-35(39)47(34)28-9-7-8-27(20-28)43(44,45)46/h7-22H,1-6H3
InChIKeyYYKRYURODDXMEE-UHFFFAOYSA-N
MW653.81 g/mol
LogP13.66
Rot. Bonds1

About 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene

5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene (PubChem CID 118136295) has the molecular formula C43H34F3NS and a molecular weight of 653.81 g/mol. Its IUPAC name is 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene.

Molecular Properties

Compound Name5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
PubChem CID118136295
Molecular FormulaC43H34F3NS
Molecular Weight653.81 g/mol
Exact Mass653.24
IUPAC Name5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
SMILESCC(C)(C)c1ccc2sc3c(cc4ccc5cc6c(c7ccc3c4c57)c3cc(C(C)(C)C)ccc3n6-c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C43H34F3NS/c1-41(2,3)25-12-16-34-33(22-25)39-29-14-15-30-38-23(18-32-31-21-26(42(4,5)6)13-17-36(31)48-40(30)32)10-11-24(37(29)38)19-35(39)47(34)28-9-7-8-27(20-28)43(44,45)46/h7-22H,1-6H3
InChIKeyYYKRYURODDXMEE-UHFFFAOYSA-N
XLogP13.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The IUPAC name of 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene (CID 118136295) is 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene.
What is the SMILES notation for 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The canonical SMILES for 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene is CC(C)(C)c1ccc2sc3c(cc4ccc5cc6c(c7ccc3c4c57)c3cc(C(C)(C)C)ccc3n6-c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
The InChIKey is YYKRYURODDXMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F3NS/c1-41(2,3)25-12-16-34-33(22-25)39-29-14-15-30-38-23(18-32-31-21-26(42(4,5)6)13-17-36(31)48-40(30)32)10-11-24(37(29)38)19-35(39)47(34)28-9-7-8-27(20-28)43(44,45)46/h7-22H,1-6H3.
What are the key properties of 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene?
5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene has a molecular weight of 653.81 g/mol, XLogP of 13.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-ditert-butyl-9-[3-(trifluoromethyl)phenyl]-24-thia-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene is sourced from PubChem (CID 118136295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).