15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene

C32H20Br2O — CID 59642564

IUPAC15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene
SMILESBrc1ccc2c3c(ccc(Br)c13)C1C2C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C32H20Br2O/c33-25-17-15-21-27-22(16-18-26(34)28(25)27)30-29(21)31(19-9-3-1-4-10-19)23-13-7-8-14-24(23)32(30,35-31)20-11-5-2-6-12-20/h1-18,29-30H
InChIKeyWCOCVXIXILGSNS-UHFFFAOYSA-N
MW580.32 g/mol
LogP8.78
Rot. Bonds2

About 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene

15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene (PubChem CID 59642564) has the molecular formula C32H20Br2O and a molecular weight of 580.32 g/mol. Its IUPAC name is 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene.

Molecular Properties

Compound Name15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene
PubChem CID59642564
Molecular FormulaC32H20Br2O
Molecular Weight580.32 g/mol
Exact Mass577.99
IUPAC Name15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene
SMILESBrc1ccc2c3c(ccc(Br)c13)C1C2C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12
InChIInChI=1S/C32H20Br2O/c33-25-17-15-21-27-22(16-18-26(34)28(25)27)30-29(21)31(19-9-3-1-4-10-19)23-13-7-8-14-24(23)32(30,35-31)20-11-5-2-6-12-20/h1-18,29-30H
InChIKeyWCOCVXIXILGSNS-UHFFFAOYSA-N
XLogP8.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.32
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene?
The IUPAC name of 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene (CID 59642564) is 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene.
What is the SMILES notation for 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene?
The canonical SMILES for 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene is Brc1ccc2c3c(ccc(Br)c13)C1C2C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12.
What is the InChIKey of 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene?
The InChIKey is WCOCVXIXILGSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20Br2O/c33-25-17-15-21-27-22(16-18-26(34)28(25)27)30-29(21)31(19-9-3-1-4-10-19)23-13-7-8-14-24(23)32(30,35-31)20-11-5-2-6-12-20/h1-18,29-30H.
What are the key properties of 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene?
15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene has a molecular weight of 580.32 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-dibromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(20),4,6,8,12,14,16,18-octaene is sourced from PubChem (CID 59642564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).