3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C85H60BBrO4 — CID 158312977

About 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 158312977) has the molecular formula C85H60BBrO4 and a molecular weight of 1236.13 g/mol. Its IUPAC name is 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 158312977
• Molecular Formula: C85H60BBrO4
• Molecular Weight: 1236.13 g/mol
• Exact Mass: 1234.38
• IUPAC Name: 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Brc1c(Oc2ccc(-c3ccccc3)cc2)c(-c2ccccc2)cc(-c2ccccc2)c1Oc1ccc(-c2ccccc2)cc1.C.c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4Oc4c(-c5ccccc5)cc(-c5ccccc5)c(c42)O3)cc1
• InChI: InChI=1S/C42H27BO2.C42H29BrO2.CH4/c1-5-13-28(14-6-1)32-21-23-38-36(25-32)43-37-26-33(29-15-7-2-8-16-29)22-24-39(37)45-42-35(31-19-11-4-12-20-31)27-34(41(44-38)40(42)43)30-17-9-3-10-18-30;43-40-41(44-36-25-21-32(22-26-36)30-13-5-1-6-14-30)38(34-17-9-3-10-18-34)29-39(35-19-11-4-12-20-35)42(40)45-37-27-23-33(24-28-37)31-15-7-2-8-16-31;/h1-27H;1-29H;1H4
• InChIKey: GNXBWPIGKQOUIQ-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.13
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 158312977) is 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Brc1c(Oc2ccc(-c3ccccc3)cc2)c(-c2ccccc2)cc(-c2ccccc2)c1Oc1ccc(-c2ccccc2)cc1.C.c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4Oc4c(-c5ccccc5)cc(-c5ccccc5)c(c42)O3)cc1.

What is the InChIKey of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is GNXBWPIGKQOUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BO2.C42H29BrO2.CH4/c1-5-13-28(14-6-1)32-21-23-38-36(25-32)43-37-26-33(29-15-7-2-8-16-29)22-24-39(37)45-42-35(31-19-11-4-12-20-31)27-34(41(44-38)40(42)43)30-17-9-3-10-18-30;43-40-41(44-36-25-21-32(22-26-36)30-13-5-1-6-14-30)38(34-17-9-3-10-18-34)29-39(35-19-11-4-12-20-35)42(40)45-37-27-23-33(24-28-37)31-15-7-2-8-16-31;/h1-27H;1-29H;1H4.

What are the key properties of 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1236.13 g/mol, XLogP of 22.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1,5-diphenyl-2,4-bis(4-phenylphenoxy)benzene;methane;4,10,12,18-tetraphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 158312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).