13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene

C32H21BrO — CID 56687815

IUPAC13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene
SMILESBrC12c3ccccc3C1C1(c3ccccc3)OC2(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C32H21BrO/c33-31-26-18-10-9-17-25(26)29(31)30(23-13-3-1-4-14-23)27-19-21-11-7-8-12-22(21)20-28(27)32(31,34-30)24-15-5-2-6-16-24/h1-20,29H
InChIKeyNUZGSWKVTJAALF-UHFFFAOYSA-N
MW501.42 g/mol
LogP7.76
Rot. Bonds2

About 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene

13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene (PubChem CID 56687815) has the molecular formula C32H21BrO and a molecular weight of 501.42 g/mol. Its IUPAC name is 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene.

Molecular Properties

Compound Name13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene
PubChem CID56687815
Molecular FormulaC32H21BrO
Molecular Weight501.42 g/mol
Exact Mass500.08
IUPAC Name13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene
SMILESBrC12c3ccccc3C1C1(c3ccccc3)OC2(c2ccccc2)c2cc3ccccc3cc21
InChIInChI=1S/C32H21BrO/c33-31-26-18-10-9-17-25(26)29(31)30(23-13-3-1-4-14-23)27-19-21-11-7-8-12-22(21)20-28(27)32(31,34-30)24-15-5-2-6-16-24/h1-20,29H
InChIKeyNUZGSWKVTJAALF-UHFFFAOYSA-N
XLogP7.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene?
The IUPAC name of 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene (CID 56687815) is 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene.
What is the SMILES notation for 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene?
The canonical SMILES for 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene is BrC12c3ccccc3C1C1(c3ccccc3)OC2(c2ccccc2)c2cc3ccccc3cc21.
What is the InChIKey of 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene?
The InChIKey is NUZGSWKVTJAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrO/c33-31-26-18-10-9-17-25(26)29(31)30(23-13-3-1-4-14-23)27-19-21-11-7-8-12-22(21)20-28(27)32(31,34-30)24-15-5-2-6-16-24/h1-20,29H.
What are the key properties of 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene?
13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene has a molecular weight of 501.42 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-1,12-diphenyl-21-oxahexacyclo[10.8.1.02,11.04,9.013,20.014,19]henicosa-2,4,6,8,10,14,16,18-octaene is sourced from PubChem (CID 56687815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).