5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione

C32H22F4N2O2 — CID 162416639

IUPAC5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione
SMILESCC(C)(C)c1ccc2c3c1c(=O)c(=O)c3c1ccc(C(C)(C)C)c3c4nc5c(F)c(F)c(F)c(F)c5nc4c2c13
InChIInChI=1S/C32H22F4N2O2/c1-31(2,3)13-9-8-12-15-17(11-7-10-14(32(4,5)6)20-16(11)18(12)29(39)30(20)40)25-26(19(13)15)38-28-24(36)22(34)21(33)23(35)27(28)37-25/h7-10H,1-6H3
InChIKeySSKSZZLSTIXFCF-UHFFFAOYSA-N
MW542.53 g/mol
LogP7.58
Rot. Bonds

About 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione

5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione (PubChem CID 162416639) has the molecular formula C32H22F4N2O2 and a molecular weight of 542.53 g/mol. Its IUPAC name is 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione.

Molecular Properties

Compound Name5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione
PubChem CID162416639
Molecular FormulaC32H22F4N2O2
Molecular Weight542.53 g/mol
Exact Mass542.16
IUPAC Name5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione
SMILESCC(C)(C)c1ccc2c3c1c(=O)c(=O)c3c1ccc(C(C)(C)C)c3c4nc5c(F)c(F)c(F)c(F)c5nc4c2c13
InChIInChI=1S/C32H22F4N2O2/c1-31(2,3)13-9-8-12-15-17(11-7-10-14(32(4,5)6)20-16(11)18(12)29(39)30(20)40)25-26(19(13)15)38-28-24(36)22(34)21(33)23(35)27(28)37-25/h7-10H,1-6H3
InChIKeySSKSZZLSTIXFCF-UHFFFAOYSA-N
XLogP7.58
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione?
The IUPAC name of 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione (CID 162416639) is 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione.
What is the SMILES notation for 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione?
The canonical SMILES for 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione is CC(C)(C)c1ccc2c3c1c(=O)c(=O)c3c1ccc(C(C)(C)C)c3c4nc5c(F)c(F)c(F)c(F)c5nc4c2c13.
What is the InChIKey of 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione?
The InChIKey is SSKSZZLSTIXFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F4N2O2/c1-31(2,3)13-9-8-12-15-17(11-7-10-14(32(4,5)6)20-16(11)18(12)29(39)30(20)40)25-26(19(13)15)38-28-24(36)22(34)21(33)23(35)27(28)37-25/h7-10H,1-6H3.
What are the key properties of 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione?
5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione has a molecular weight of 542.53 g/mol, XLogP of 7.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-ditert-butyl-18,19,20,21-tetrafluoro-16,23-diazaheptacyclo[12.10.1.12,6.010,25.015,24.017,22.09,26]hexacosa-1(25),2(26),3,5,9,11,13,15(24),16,18,20,22-dodecaene-7,8-dione is sourced from PubChem (CID 162416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).