5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C34H24Br2O — CID 170585331

About 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 170585331) has the molecular formula C34H24Br2O and a molecular weight of 608.37 g/mol. Its IUPAC name is 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• PubChem CID: 170585331
• Molecular Formula: C34H24Br2O
• Molecular Weight: 608.37 g/mol
• Exact Mass: 606.02
• IUPAC Name: 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C=C1
• InChI: InChI=1S/C34H24Br2O/c1-33(2)29-10-6-5-9-27(29)30-25-7-3-4-8-26(25)32-28(31(30)33)19-20-34(37-32,21-11-15-23(35)16-12-21)22-13-17-24(36)18-14-22/h3-20H,1-2H3
• InChIKey: XOBUHWATXMEXSS-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.37
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The IUPAC name of 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 170585331) is 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The canonical SMILES for 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(Br)cc2)(c2ccc(Br)cc2)C=C1.

What is the InChIKey of 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

The InChIKey is XOBUHWATXMEXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Br2O/c1-33(2)29-10-6-5-9-27(29)30-25-7-3-4-8-26(25)32-28(31(30)33)19-20-34(37-32,21-11-15-23(35)16-12-21)22-13-17-24(36)18-14-22/h3-20H,1-2H3.

What are the key properties of 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?

5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 608.37 g/mol, XLogP of 10.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 170585331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).