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

C39H35BrO2 — CID 169306975

About 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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 169306975) has the molecular formula C39H35BrO2 and a molecular weight of 615.61 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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: 169306975
• Molecular Formula: C39H35BrO2
• Molecular Weight: 615.61 g/mol
• Exact Mass: 614.18
• IUPAC Name: 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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: CCCC1(CCC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(Br)cc2)(c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C39H35BrO2/c1-4-23-38(24-5-2)34-13-9-8-12-32(34)35-30-10-6-7-11-31(30)37-33(36(35)38)22-25-39(42-37,26-14-18-28(40)19-15-26)27-16-20-29(41-3)21-17-27/h6-22,25H,4-5,23-24H2,1-3H3
• InChIKey: BDYFZSVJVYXMAY-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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 169306975) is 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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 CCCC1(CCC)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(Br)cc2)(c2ccc(OC)cc2)C=C1.

What is the InChIKey of 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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 BDYFZSVJVYXMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35BrO2/c1-4-23-38(24-5-2)34-13-9-8-12-32(34)35-30-10-6-7-11-31(30)37-33(36(35)38)22-25-39(42-37,26-14-18-28(40)19-15-26)27-16-20-29(41-3)21-17-27/h6-22,25H,4-5,23-24H2,1-3H3.

What are the key properties of 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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 615.61 g/mol, XLogP of 10.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-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 169306975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).