12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene

C36H28F6N2 — CID 134961149

IUPAC12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene
SMILESCC(C)(C)c1cc2c3cc(C(F)(F)F)ccc3nc3c4cc(C(C)(C)C)cc5c6cc(C(F)(F)F)ccc6nc(c(c1)c23)c54
InChIInChI=1S/C36H28F6N2/c1-33(2,3)19-13-23-21-11-17(35(37,38)39)7-9-27(21)44-32-26-16-20(34(4,5)6)14-24-22-12-18(36(40,41)42)8-10-28(22)43-31(30(24)26)25(15-19)29(23)32/h7-16H,1-6H3
InChIKeyUSTDEWVCQFXVMA-UHFFFAOYSA-N
MW602.62 g/mol
LogP11.47
Rot. Bonds

About 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene

12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene (PubChem CID 134961149) has the molecular formula C36H28F6N2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene.

Molecular Properties

Compound Name12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene
PubChem CID134961149
Molecular FormulaC36H28F6N2
Molecular Weight602.62 g/mol
Exact Mass602.22
IUPAC Name12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene
SMILESCC(C)(C)c1cc2c3cc(C(F)(F)F)ccc3nc3c4cc(C(C)(C)C)cc5c6cc(C(F)(F)F)ccc6nc(c(c1)c23)c54
InChIInChI=1S/C36H28F6N2/c1-33(2,3)19-13-23-21-11-17(35(37,38)39)7-9-27(21)44-32-26-16-20(34(4,5)6)14-24-22-12-18(36(40,41)42)8-10-28(22)43-31(30(24)26)25(15-19)29(23)32/h7-16H,1-6H3
InChIKeyUSTDEWVCQFXVMA-UHFFFAOYSA-N
XLogP11.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene?
The IUPAC name of 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene (CID 134961149) is 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene.
What is the SMILES notation for 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene?
The canonical SMILES for 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene is CC(C)(C)c1cc2c3cc(C(F)(F)F)ccc3nc3c4cc(C(C)(C)C)cc5c6cc(C(F)(F)F)ccc6nc(c(c1)c23)c54.
What is the InChIKey of 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene?
The InChIKey is USTDEWVCQFXVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F6N2/c1-33(2,3)19-13-23-21-11-17(35(37,38)39)7-9-27(21)44-32-26-16-20(34(4,5)6)14-24-22-12-18(36(40,41)42)8-10-28(22)43-31(30(24)26)25(15-19)29(23)32/h7-16H,1-6H3.
What are the key properties of 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene?
12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene has a molecular weight of 602.62 g/mol, XLogP of 11.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene is sourced from PubChem (CID 134961149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).