5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene

C32H21BrO — CID 59992635

IUPAC5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene
SMILESBrc1cccc2c1C1(c3ccccc3)OC2(c2ccccc2)C2c3cccc4cccc(c34)C21
InChIInChI=1S/C32H21BrO/c33-26-19-9-18-25-30(26)32(22-14-5-2-6-15-22)29-24-17-8-11-20-10-7-16-23(27(20)24)28(29)31(25,34-32)21-12-3-1-4-13-21/h1-19,28-29H
InChIKeySCZQEKZOFYDZLX-UHFFFAOYSA-N
MW501.42 g/mol
LogP8.01
Rot. Bonds2

About 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene

5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene (PubChem CID 59992635) has the molecular formula C32H21BrO and a molecular weight of 501.42 g/mol. Its IUPAC name is 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene.

Molecular Properties

Compound Name5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene
PubChem CID59992635
Molecular FormulaC32H21BrO
Molecular Weight501.42 g/mol
Exact Mass500.08
IUPAC Name5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene
SMILESBrc1cccc2c1C1(c3ccccc3)OC2(c2ccccc2)C2c3cccc4cccc(c34)C21
InChIInChI=1S/C32H21BrO/c33-26-19-9-18-25-30(26)32(22-14-5-2-6-15-22)29-24-17-8-11-20-10-7-16-23(27(20)24)28(29)31(25,34-32)21-12-3-1-4-13-21/h1-19,28-29H
InChIKeySCZQEKZOFYDZLX-UHFFFAOYSA-N
XLogP8.01
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 ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene?
The IUPAC name of 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene (CID 59992635) is 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene.
What is the SMILES notation for 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene?
The canonical SMILES for 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene is Brc1cccc2c1C1(c3ccccc3)OC2(c2ccccc2)C2c3cccc4cccc(c34)C21.
What is the InChIKey of 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene?
The InChIKey is SCZQEKZOFYDZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrO/c33-26-19-9-18-25-30(26)32(22-14-5-2-6-15-22)29-24-17-8-11-20-10-7-16-23(27(20)24)28(29)31(25,34-32)21-12-3-1-4-13-21/h1-19,28-29H.
What are the key properties of 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene?
5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene has a molecular weight of 501.42 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,10-diphenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4(9),5,7,12,14,16(20),17-octaene is sourced from PubChem (CID 59992635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).