1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

C86H57BBr2O8 — CID 159855409

About 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene

1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 159855409) has the molecular formula C86H57BBr2O8 and a molecular weight of 1389.01 g/mol. Its IUPAC name is 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
• PubChem CID: 159855409
• Molecular Formula: C86H57BBr2O8
• Molecular Weight: 1389.01 g/mol
• Exact Mass: 1386.25
• IUPAC Name: 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
• SMILES: Brc1cccc(Br)c1.C.C.OB(O)c1ccc2oc3c(ccc4c5cc(-c6ccccc6)ccc5oc43)c2c1.c1ccc(-c2ccc3oc4c(ccc5c6cc(-c7cccc(-c8ccc9oc%10c(ccc%11c%12cc(-c%13ccccc%13)ccc%12oc%11%10)c9c8)c7)ccc6oc54)c3c2)cc1
• InChI: InChI=1S/C54H30O4.C24H15BO4.C6H4Br2.2CH4/c1-3-8-31(9-4-1)35-14-22-47-43(27-35)39-18-20-41-45-29-37(16-24-49(45)57-53(41)51(39)55-47)33-12-7-13-34(26-33)38-17-25-50-46(30-38)42-21-19-40-44-28-36(32-10-5-2-6-11-32)15-23-48(44)56-52(40)54(42)58-50;26-25(27)16-7-11-22-20(13-16)18-9-8-17-19-12-15(14-4-2-1-3-5-14)6-10-21(19)28-23(17)24(18)29-22;7-5-2-1-3-6(8)4-5;;/h1-30H;1-13,26-27H;1-4H;2*1H4
• InChIKey: NQLUEXJXRYVNST-UHFFFAOYSA-N
• XLogP: 25.27
• TPSA: 119.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.01
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The IUPAC name of 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene (CID 159855409) is 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is Brc1cccc(Br)c1.C.C.OB(O)c1ccc2oc3c(ccc4c5cc(-c6ccccc6)ccc5oc43)c2c1.c1ccc(-c2ccc3oc4c(ccc5c6cc(-c7cccc(-c8ccc9oc%10c(ccc%11c%12cc(-c%13ccccc%13)ccc%12oc%11%10)c9c8)c7)ccc6oc54)c3c2)cc1.

What is the InChIKey of 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

The InChIKey is NQLUEXJXRYVNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O4.C24H15BO4.C6H4Br2.2CH4/c1-3-8-31(9-4-1)35-14-22-47-43(27-35)39-18-20-41-45-29-37(16-24-49(45)57-53(41)51(39)55-47)33-12-7-13-34(26-33)38-17-25-50-46(30-38)42-21-19-40-44-28-36(32-10-5-2-6-11-32)15-23-48(44)56-52(40)54(42)58-50;26-25(27)16-7-11-22-20(13-16)18-9-8-17-19-12-15(14-4-2-1-3-5-14)6-10-21(19)28-23(17)24(18)29-22;7-5-2-1-3-6(8)4-5;;/h1-30H;1-13,26-27H;1-4H;2*1H4.

What are the key properties of 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene?

1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 1389.01 g/mol, XLogP of 25.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 159855409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).