6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene

C110H68BBr3O10 — CID 161452379

About 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene

6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene (PubChem CID 161452379) has the molecular formula C110H68BBr3O10 and a molecular weight of 1800.27 g/mol. Its IUPAC name is 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene.

Molecular Properties

• Compound Name: 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene
• PubChem CID: 161452379
• Molecular Formula: C110H68BBr3O10
• Molecular Weight: 1800.27 g/mol
• Exact Mass: 1796.25
• IUPAC Name: 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene
• SMILES: Brc1cc(Br)cc(Br)c1.C.C.OB(O)c1ccc2oc3cc4c(cc3c2c1)oc1ccc(-c2ccccc2)cc14.c1ccc(-c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3cc(-c4ccc6oc7cc8c(cc7c6c4)oc4ccc(-c6ccccc6)cc48)cc(-c4ccc6oc7cc8c(cc7c6c4)oc4ccc(-c6ccccc6)cc48)c3)cc25)cc1
• InChI: InChI=1S/C78H42O6.C24H15BO4.C6H3Br3.2CH4/c1-4-10-43(11-5-1)46-16-22-67-55(31-46)61-37-76-64(40-73(61)79-67)58-34-49(19-25-70(58)82-76)52-28-53(50-20-26-71-59(35-50)65-41-74-62(38-77(65)83-71)56-32-47(17-23-68(56)80-74)44-12-6-2-7-13-44)30-54(29-52)51-21-27-72-60(36-51)66-42-75-63(39-78(66)84-72)57-33-48(18-24-69(57)81-75)45-14-8-3-9-15-45;26-25(27)16-7-9-22-18(11-16)20-13-23-19(12-24(20)29-22)17-10-15(6-8-21(17)28-23)14-4-2-1-3-5-14;7-4-1-5(8)3-6(9)2-4;;/h1-42H;1-13,26-27H;1-3H;2*1H4
• InChIKey: WARWSXKAJHJCIM-UHFFFAOYSA-N
• XLogP: 33.16
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1800.27
LogP ≤ 5	33.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

The IUPAC name of 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene (CID 161452379) is 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene.

What is the SMILES notation for 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

The canonical SMILES for 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene is Brc1cc(Br)cc(Br)c1.C.C.OB(O)c1ccc2oc3cc4c(cc3c2c1)oc1ccc(-c2ccccc2)cc14.c1ccc(-c2ccc3oc4cc5c(cc4c3c2)oc2ccc(-c3cc(-c4ccc6oc7cc8c(cc7c6c4)oc4ccc(-c6ccccc6)cc48)cc(-c4ccc6oc7cc8c(cc7c6c4)oc4ccc(-c6ccccc6)cc48)c3)cc25)cc1.

What is the InChIKey of 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

The InChIKey is WARWSXKAJHJCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42O6.C24H15BO4.C6H3Br3.2CH4/c1-4-10-43(11-5-1)46-16-22-67-55(31-46)61-37-76-64(40-73(61)79-67)58-34-49(19-25-70(58)82-76)52-28-53(50-20-26-71-59(35-50)65-41-74-62(38-77(65)83-71)56-32-47(17-23-68(56)80-74)44-12-6-2-7-13-44)30-54(29-52)51-21-27-72-60(36-51)66-42-75-63(39-78(66)84-72)57-33-48(18-24-69(57)81-75)45-14-8-3-9-15-45;26-25(27)16-7-9-22-18(11-16)20-13-23-19(12-24(20)29-22)17-10-15(6-8-21(17)28-23)14-4-2-1-3-5-14;7-4-1-5(8)3-6(9)2-4;;/h1-42H;1-13,26-27H;1-3H;2*1H4.

What are the key properties of 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene has a molecular weight of 1800.27 g/mol, XLogP of 33.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,5-bis(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)phenyl]-16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene;methane;(16-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene is sourced from PubChem (CID 161452379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).