11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine

C162H114B8N2O5S — CID 167665081

About 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine

11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 167665081) has the molecular formula C162H114B8N2O5S and a molecular weight of 2287.27 g/mol. Its IUPAC name is 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine
• PubChem CID: 167665081
• Molecular Formula: C162H114B8N2O5S
• Molecular Weight: 2287.27 g/mol
• Exact Mass: 2286.92
• IUPAC Name: 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine
• SMILES: CC1(C)c2ccccc2B(c2ccccc2-c2ccccc2B2c3ccccc3C(C)(C)c3ccccc32)c2ccccc21.c1ccc(N2c3ccccc3B(c3ccccc3-c3ccccc3B3c4ccccc4N(c4ccccc4)c4ccccc43)c3ccccc32)cc1.c1ccc2c(c1)Oc1cc(-c3ccccc3B3c4ccccc4Sc4ccccc43)cc3c1B2c1ccccc1O3.c1ccc2c(c1)Oc1ccccc1B2c1ccccc1-c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2
• InChI: InChI=1S/C48H34B2N2.C42H36B2.C36H22B2O3.C36H22B2O2S/c1-3-19-35(20-4-1)51-45-31-15-11-27-41(45)49(42-28-12-16-32-46(42)51)39-25-9-7-23-37(39)38-24-8-10-26-40(38)50-43-29-13-17-33-47(43)52(36-21-5-2-6-22-36)48-34-18-14-30-44(48)50;1-41(2)31-19-7-13-25-37(31)43(38-26-14-8-20-32(38)41)35-23-11-5-17-29(35)30-18-6-12-24-36(30)44-39-27-15-9-21-33(39)42(3,4)34-22-10-16-28-40(34)44;1-2-12-25(37-26-13-3-7-17-30(26)39-31-18-8-4-14-27(31)37)24(11-1)23-21-34-36-35(22-23)41-33-20-10-6-16-29(33)38(36)28-15-5-9-19-32(28)40-34;1-2-12-25(37-28-15-5-9-19-34(28)41-35-20-10-6-16-29(35)37)24(11-1)23-21-32-36-33(22-23)40-31-18-8-4-14-27(31)38(36)26-13-3-7-17-30(26)39-32/h1-34H;5-28H,1-4H3;2*1-22H
• InChIKey: SMZXGGNOKMKQGO-UHFFFAOYSA-N
• XLogP: 23.38
• TPSA: 52.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2287.27
LogP ≤ 5	23.38
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 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine (CID 167665081) is 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine is CC1(C)c2ccccc2B(c2ccccc2-c2ccccc2B2c3ccccc3C(C)(C)c3ccccc32)c2ccccc21.c1ccc(N2c3ccccc3B(c3ccccc3-c3ccccc3B3c4ccccc4N(c4ccccc4)c4ccccc43)c3ccccc32)cc1.c1ccc2c(c1)Oc1cc(-c3ccccc3B3c4ccccc4Sc4ccccc43)cc3c1B2c1ccccc1O3.c1ccc2c(c1)Oc1ccccc1B2c1ccccc1-c1cc2c3c(c1)Oc1ccccc1B3c1ccccc1O2.

What is the InChIKey of 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine?

The InChIKey is SMZXGGNOKMKQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34B2N2.C42H36B2.C36H22B2O3.C36H22B2O2S/c1-3-19-35(20-4-1)51-45-31-15-11-27-41(45)49(42-28-12-16-32-46(42)51)39-25-9-7-23-37(39)38-24-8-10-26-40(38)50-43-29-13-17-33-47(43)52(36-21-5-2-6-22-36)48-34-18-14-30-44(48)50;1-41(2)31-19-7-13-25-37(31)43(38-26-14-8-20-32(38)41)35-23-11-5-17-29(35)30-18-6-12-24-36(30)44-39-27-15-9-21-33(39)42(3,4)34-22-10-16-28-40(34)44;1-2-12-25(37-26-13-3-7-17-30(26)39-31-18-8-4-14-27(31)37)24(11-1)23-21-34-36-35(22-23)41-33-20-10-6-16-29(33)38(36)28-15-5-9-19-32(28)40-34;1-2-12-25(37-28-15-5-9-19-34(28)41-35-20-10-6-16-29(35)37)24(11-1)23-21-32-36-33(22-23)40-31-18-8-4-14-27(31)38(36)26-13-3-7-17-30(26)39-32/h1-34H;5-28H,1-4H3;2*1-22H.

What are the key properties of 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine?

11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 2287.27 g/mol, XLogP of 23.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-benzo[b][1,4]benzothiaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5-[2-[2-(10,10-dimethylbenzo[b][1]benzoborinin-5-yl)phenyl]phenyl]-10,10-dimethylbenzo[b][1]benzoborinine;5-phenyl-10-[2-[2-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 167665081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).