5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene

C₃₈H₃₀F₂N₂O₂ — CID 172539390

About 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene

5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene (PubChem CID 172539390) has the molecular formula C₃₈H₃₀F₂N₂O₂ and a molecular weight of 584.67 g/mol. Its IUPAC name is 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
• PubChem CID: 172539390
• Molecular Formula: C₃₈H₃₀F₂N₂O₂
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.23
• IUPAC Name: 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c3oc4c(F)cccc4n4c5ccc(C(C)(C)C)cc5c(c5oc6c(F)cccc6n2c51)c34
• InChI: InChI=1S/C38H30F2N2O2/c1-37(2,3)19-13-15-25-21(17-19)29-31-36(44-33-23(39)9-7-11-27(33)41(25)31)30-22-18-20(38(4,5)6)14-16-26(22)42-28-12-8-10-24(40)34(28)43-35(29)32(30)42/h7-18H,1-6H3
• InChIKey: ITWNYJJMLNRBRA-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 35.10 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?

The IUPAC name of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene (CID 172539390) is 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene.

What is the SMILES notation for 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?

The canonical SMILES for 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene is CC(C)(C)c1ccc2c(c1)c1c3oc4c(F)cccc4n4c5ccc(C(C)(C)C)cc5c(c5oc6c(F)cccc6n2c51)c34.

What is the InChIKey of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?

The InChIKey is ITWNYJJMLNRBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2N2O2/c1-37(2,3)19-13-15-25-21(17-19)29-31-36(44-33-23(39)9-7-11-27(33)41(25)31)30-22-18-20(38(4,5)6)14-16-26(22)42-28-12-8-10-24(40)34(28)43-35(29)32(30)42/h7-18H,1-6H3.

What are the key properties of 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene?

5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene has a molecular weight of 584.67 g/mol, XLogP of 11.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,21-ditert-butyl-14,30-difluoro-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene is sourced from PubChem (CID 172539390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172539390 — identifiers, structure, computed properties (public domain)

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