6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one

C55H45F2N3O2 — CID 169156665

About 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one

6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one (PubChem CID 169156665) has the molecular formula C55H45F2N3O2 and a molecular weight of 817.98 g/mol. Its IUPAC name is 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one.

Molecular Properties

• Compound Name: 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one
• PubChem CID: 169156665
• Molecular Formula: C55H45F2N3O2
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.35
• IUPAC Name: 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one
• SMILES: CC(C)(C)c1cc2c3c4c(ncc3n3c5c(F)c6c7c8oc9ccccc9c8cc8c9cc%10c(cc9n(c6c(F)c5c(c1)c23)c87)C(=O)C1CCC%10CC1)C1(C)CCCC4(C)CC1
• InChI: InChI=1S/C55H45F2N3O2/c1-53(2,3)27-19-34-39-37(24-58-52-43(39)54(4)15-8-16-55(52,5)18-17-54)60-46(34)35(20-27)40-44(56)49-41(45(57)48(40)60)42-47-31(22-33-28-9-6-7-10-38(28)62-51(33)42)30-21-29-25-11-13-26(14-12-25)50(61)32(29)23-36(30)59(47)49/h6-7,9-10,19-26H,8,11-18H2,1-5H3
• InChIKey: DJOHDNNHECIPFE-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 51.92 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one?

The IUPAC name of 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one (CID 169156665) is 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one.

What is the SMILES notation for 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one?

The canonical SMILES for 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one is CC(C)(C)c1cc2c3c4c(ncc3n3c5c(F)c6c7c8oc9ccccc9c8cc8c9cc%10c(cc9n(c6c(F)c5c(c1)c23)c87)C(=O)C1CCC%10CC1)C1(C)CCCC4(C)CC1.

What is the InChIKey of 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one?

The InChIKey is DJOHDNNHECIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45F2N3O2/c1-53(2,3)27-19-34-39-37(24-58-52-43(39)54(4)15-8-16-55(52,5)18-17-54)60-46(34)35(20-27)40-44(56)49-41(45(57)48(40)60)42-47-31(22-33-28-9-6-7-10-38(28)62-51(33)42)30-21-29-25-11-13-26(14-12-25)50(61)32(29)23-36(30)59(47)49/h6-7,9-10,19-26H,8,11-18H2,1-5H3.

What are the key properties of 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one?

6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one has a molecular weight of 817.98 g/mol, XLogP of 14.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-10,37-difluoro-1,44-dimethyl-33-oxa-12,39,42-triazapentadecacyclo[42.3.2.217,20.14,39.112,24.02,43.03,40.09,38.011,36.013,23.015,21.026,34.027,32.08,50.035,51]tripentaconta-2,4(50),5,7,9(38),10,13,15(21),22,24(51),25,27,29,31,34,36,40,42-octadecaen-16-one is sourced from PubChem (CID 169156665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).