6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene

C108H60BBr3O10 — CID 160506198

About 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene

6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene (PubChem CID 160506198) has the molecular formula C108H60BBr3O10 and a molecular weight of 1768.18 g/mol. Its IUPAC name is 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene.

Molecular Properties

• Compound Name: 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene
• PubChem CID: 160506198
• Molecular Formula: C108H60BBr3O10
• Molecular Weight: 1768.18 g/mol
• Exact Mass: 1764.18
• IUPAC Name: 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene
• SMILES: Brc1cc(Br)cc(Br)c1.OB(O)c1ccc2oc3cc4oc5ccc(-c6ccccc6)cc5c4cc3c2c1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7cc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)cc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)c7)cc6c5cc4c3c2)cc1
• InChI: InChI=1S/C78H42O6.C24H15BO4.C6H3Br3/c1-4-10-43(11-5-1)46-16-22-67-55(31-46)61-37-64-58-34-49(19-25-70(58)82-76(64)40-73(61)79-67)52-28-53(50-20-26-71-59(35-50)65-38-62-56-32-47(44-12-6-2-7-13-44)17-23-68(56)80-74(62)41-77(65)83-71)30-54(29-52)51-21-27-72-60(36-51)66-39-63-57-33-48(45-14-8-3-9-15-45)18-24-69(57)81-75(63)42-78(66)84-72;26-25(27)16-7-9-22-18(11-16)20-12-19-17-10-15(14-4-2-1-3-5-14)6-8-21(17)28-23(19)13-24(20)29-22;7-4-1-5(8)3-6(9)2-4/h1-42H;1-13,26-27H;1-3H
• InChIKey: QSLATSAHXIMUDF-UHFFFAOYSA-N
• XLogP: 31.89
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1768.18
LogP ≤ 5	31.89
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(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

The IUPAC name of 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene (CID 160506198) is 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene.

What is the SMILES notation for 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

The canonical SMILES for 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene is Brc1cc(Br)cc(Br)c1.OB(O)c1ccc2oc3cc4oc5ccc(-c6ccccc6)cc5c4cc3c2c1.c1ccc(-c2ccc3oc4cc5oc6ccc(-c7cc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)cc(-c8ccc9oc%10cc%11oc%12ccc(-c%13ccccc%13)cc%12c%11cc%10c9c8)c7)cc6c5cc4c3c2)cc1.

What is the InChIKey of 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

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

What are the key properties of 6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene?

6-[3,5-bis(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene has a molecular weight of 1768.18 g/mol, XLogP of 31.89, 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(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)phenyl]-18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene;(18-phenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)boronic acid;1,3,5-tribromobenzene is sourced from PubChem (CID 160506198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).