5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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

C176H124B4O8 — CID 162025397

About 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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

5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 162025397) has the molecular formula C176H124B4O8 and a molecular weight of 2410.17 g/mol. Its IUPAC name is 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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: 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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: 162025397
• Molecular Formula: C176H124B4O8
• Molecular Weight: 2410.17 g/mol
• Exact Mass: 2408.97
• IUPAC Name: 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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: Cc1ccccc1-c1cc(-c2ccccc2)c2c3c1Oc1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)cc1O2.Cc1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4C)ccc3Oc3c(-c4ccccc4C)cc(-c4ccccc4C)c(c31)O2.Cc1ccccc1-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3)c3c1B2c1ccc(-c2ccccc2)cc1O3.Cc1ccccc1-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3)c3c1B2c1ccc(-c2ccccc2C)cc1O3
• InChI: InChI=1S/C46H35BO2.C44H31BO2.2C43H29BO2/c1-28-13-5-9-17-34(28)32-21-23-42-40(25-32)47-41-26-33(35-18-10-6-14-29(35)2)22-24-43(41)49-46-39(37-20-12-8-16-31(37)4)27-38(45(48-42)44(46)47)36-19-11-7-15-30(36)3;1-28-13-9-11-19-34(28)32-21-23-38-40(25-32)46-43-36(30-15-5-3-6-16-30)27-37(31-17-7-4-8-18-31)44-42(43)45(38)39-24-22-33(26-41(39)47-44)35-20-12-10-14-29(35)2;1-28-13-11-12-20-34(28)33-22-24-38-40(26-33)46-43-36(31-18-9-4-10-19-31)27-35(30-16-7-3-8-17-30)42-41(43)44(38)37-23-21-32(25-39(37)45-42)29-14-5-2-6-15-29;1-28-13-11-12-20-34(28)36-27-35(31-18-9-4-10-19-31)42-41-43(36)46-40-26-33(30-16-7-3-8-17-30)22-24-38(40)44(41)37-23-21-32(25-39(37)45-42)29-14-5-2-6-15-29/h5-27H,1-4H3;3-27H,1-2H3;2*2-27H,1H3
• InChIKey: YVHOAUUYJKQUPL-UHFFFAOYSA-N
• XLogP: 38.80
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2410.17
LogP ≤ 5	38.80
H-Bond Donors ≤ 5	0
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 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 162025397) is 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 Cc1ccccc1-c1cc(-c2ccccc2)c2c3c1Oc1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)cc1O2.Cc1ccccc1-c1ccc2c(c1)B1c3cc(-c4ccccc4C)ccc3Oc3c(-c4ccccc4C)cc(-c4ccccc4C)c(c31)O2.Cc1ccccc1-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3)c3c1B2c1ccc(-c2ccccc2)cc1O3.Cc1ccccc1-c1ccc2c(c1)Oc1c(-c3ccccc3)cc(-c3ccccc3)c3c1B2c1ccc(-c2ccccc2C)cc1O3.

What is the InChIKey of 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 YVHOAUUYJKQUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35BO2.C44H31BO2.2C43H29BO2/c1-28-13-5-9-17-34(28)32-21-23-42-40(25-32)47-41-26-33(35-18-10-6-14-29(35)2)22-24-43(41)49-46-39(37-20-12-8-16-31(37)4)27-38(45(48-42)44(46)47)36-19-11-7-15-30(36)3;1-28-13-9-11-19-34(28)32-21-23-38-40(25-32)46-43-36(30-15-5-3-6-16-30)27-37(31-17-7-4-8-18-31)44-42(43)45(38)39-24-22-33(26-41(39)47-44)35-20-12-10-14-29(35)2;1-28-13-11-12-20-34(28)33-22-24-38-40(26-33)46-43-36(31-18-9-4-10-19-31)27-35(30-16-7-3-8-17-30)42-41(43)44(38)37-23-21-32(25-39(37)45-42)29-14-5-2-6-15-29;1-28-13-11-12-20-34(28)36-27-35(31-18-9-4-10-19-31)42-41-43(36)46-40-26-33(30-16-7-3-8-17-30)22-24-38(40)44(41)37-23-21-32(25-39(37)45-42)29-14-5-2-6-15-29/h5-27H,1-4H3;3-27H,1-2H3;2*2-27H,1H3.

What are the key properties of 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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?

5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 2410.17 g/mol, XLogP of 38.80, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(2-methylphenyl)-10,12-diphenyl-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;5-(2-methylphenyl)-10,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;10-(2-methylphenyl)-5,12,17-triphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;4,10,12,18-tetrakis(2-methylphenyl)-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 162025397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).