6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene

C52H63BrO8 — CID 10975008

About 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene

6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene (PubChem CID 10975008) has the molecular formula C52H63BrO8 and a molecular weight of 895.97 g/mol. Its IUPAC name is 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene.

Molecular Properties

• Compound Name: 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
• PubChem CID: 10975008
• Molecular Formula: C52H63BrO8
• Molecular Weight: 895.97 g/mol
• Exact Mass: 894.37
• IUPAC Name: 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
• SMILES: CCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(Br)c1OCO5)OCOc1cc(c(cc1C2CCCCC)C3CCCCC)OCO4
• InChI: InChI=1S/C52H63BrO8/c1-5-9-13-17-32-36-21-37-33(18-14-10-6-2)39-23-41-35(20-16-12-8-4)43-24-42-34(19-15-11-7-3)40-22-38(32)46-26-48(40)58-30-60-51(42)50(53)52(43)61-31-59-49(41)27-47(39)57-29-55-45(37)25-44(36)54-28-56-46/h21-27,32-35H,5-20,28-31H2,1-4H3
• InChIKey: SWLMHYIRXKNHQW-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.97
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

The IUPAC name of 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene (CID 10975008) is 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene.

What is the SMILES notation for 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

The canonical SMILES for 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene is CCCCCC1c2cc3c4cc2OCOc2cc5c(cc21)C(CCCCC)c1cc2c(c(Br)c1OCO5)OCOc1cc(c(cc1C2CCCCC)C3CCCCC)OCO4.

What is the InChIKey of 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

The InChIKey is SWLMHYIRXKNHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63BrO8/c1-5-9-13-17-32-36-21-37-33(18-14-10-6-2)39-23-41-35(20-16-12-8-4)43-24-42-34(19-15-11-7-3)40-22-38(32)46-26-48(40)58-30-60-51(42)50(53)52(43)61-31-59-49(41)27-47(39)57-29-55-45(37)25-44(36)54-28-56-46/h21-27,32-35H,5-20,28-31H2,1-4H3.

What are the key properties of 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene has a molecular weight of 895.97 g/mol, XLogP of 14.53, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene is sourced from PubChem (CID 10975008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).