15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene

C36H22Br2O — CID 59642820

About 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene

15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene (PubChem CID 59642820) has the molecular formula C36H22Br2O and a molecular weight of 630.38 g/mol. Its IUPAC name is 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene.

Molecular Properties

• Compound Name: 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene
• PubChem CID: 59642820
• Molecular Formula: C36H22Br2O
• Molecular Weight: 630.38 g/mol
• Exact Mass: 628.00
• IUPAC Name: 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene
• SMILES: Brc1ccc2c3c(ccc(Br)c13)C1C2C2(c3ccccc3)OC1(c1ccc3ccccc3c1)c1ccccc12
• InChI: InChI=1S/C36H22Br2O/c37-29-18-16-25-31-26(17-19-30(38)32(29)31)34-33(25)35(23-10-2-1-3-11-23)27-12-6-7-13-28(27)36(34,39-35)24-15-14-21-8-4-5-9-22(21)20-24/h1-20,33-34H
• InChIKey: VVRBZNJWPZEGRG-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.38
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?

The IUPAC name of 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene (CID 59642820) is 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene.

What is the SMILES notation for 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?

The canonical SMILES for 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene is Brc1ccc2c3c(ccc(Br)c13)C1C2C2(c3ccccc3)OC1(c1ccc3ccccc3c1)c1ccccc12.

What is the InChIKey of 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?

The InChIKey is VVRBZNJWPZEGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Br2O/c37-29-18-16-25-31-26(17-19-30(38)32(29)31)34-33(25)35(23-10-2-1-3-11-23)27-12-6-7-13-28(27)36(34,39-35)24-15-14-21-8-4-5-9-22(21)20-24/h1-20,33-34H.

What are the key properties of 15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene?

15,17-dibromo-3-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene has a molecular weight of 630.38 g/mol, XLogP of 9.93, 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-naphthalen-2-yl-10-phenyl-21-oxahexacyclo[10.7.1.13,10.02,11.04,9.016,20]henicosa-1(19),4,6,8,12(20),13,15,17-octaene is sourced from PubChem (CID 59642820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).