13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene

C28H26Br2O — CID 154827484

About 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene

13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene (PubChem CID 154827484) has the molecular formula C28H26Br2O and a molecular weight of 538.32 g/mol. Its IUPAC name is 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene.

Molecular Properties

• Compound Name: 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene
• PubChem CID: 154827484
• Molecular Formula: C28H26Br2O
• Molecular Weight: 538.32 g/mol
• Exact Mass: 536.04
• IUPAC Name: 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene
• SMILES: CC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c5c(c(c1)c2c34)C1C=CC5O1
• InChI: InChI=1S/C28H26Br2O/c1-27(2,3)13-9-15-21-17(11-13)25(29)26(30)18-12-14(28(4,5)6)10-16(22(18)21)24-20-8-7-19(31-20)23(15)24/h7-12,19-20H,1-6H3
• InChIKey: RAYVNLALQXVKDA-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.32
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene?

The IUPAC name of 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene (CID 154827484) is 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene.

What is the SMILES notation for 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene?

The canonical SMILES for 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene is CC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c5c(c(c1)c2c34)C1C=CC5O1.

What is the InChIKey of 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene?

The InChIKey is RAYVNLALQXVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2O/c1-27(2,3)13-9-15-21-17(11-13)25(29)26(30)18-12-14(28(4,5)6)10-16(22(18)21)24-20-8-7-19(31-20)23(15)24/h7-12,19-20H,1-6H3.

What are the key properties of 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene?

13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene has a molecular weight of 538.32 g/mol, XLogP of 9.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13,14-dibromo-10,17-ditert-butyl-21-oxahexacyclo[10.6.2.13,6.02,7.08,20.015,19]henicosa-1(19),2(7),4,8(20),9,11,13,15,17-nonaene is sourced from PubChem (CID 154827484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).