17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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

C60H47BN2O2S2 — CID 171422620

About 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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

17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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 (PubChem CID 171422620) has the molecular formula C60H47BN2O2S2 and a molecular weight of 902.99 g/mol. Its IUPAC name is 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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.

Molecular Properties

• Compound Name: 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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
• PubChem CID: 171422620
• Molecular Formula: C60H47BN2O2S2
• Molecular Weight: 902.99 g/mol
• Exact Mass: 902.32
• IUPAC Name: 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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
• SMILES: Cc1cc2c3c(c1)N(c1c(-c4ccccc4)ccc4c1OCCCO4)c1ccc(C(C)(C)C)cc1B3c1ccc(-c3cc4ccccc4s3)cc1N2c1cccc(-c2cc3ccccc3s2)c1
• InChI: InChI=1S/C60H47BN2O2S2/c1-37-30-50-57-51(31-37)63(58-45(38-14-6-5-7-15-38)24-27-52-59(58)65-29-13-28-64-52)48-26-23-43(60(2,3)4)36-47(48)61(57)46-25-22-42(56-35-41-17-9-11-21-54(41)67-56)33-49(46)62(50)44-19-12-18-39(32-44)55-34-40-16-8-10-20-53(40)66-55/h5-12,14-27,30-36H,13,28-29H2,1-4H3
• InChIKey: IBXNXFMEYWIPOG-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.99
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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?

The IUPAC name of 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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 (CID 171422620) is 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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.

What is the SMILES notation for 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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?

The canonical SMILES for 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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 is Cc1cc2c3c(c1)N(c1c(-c4ccccc4)ccc4c1OCCCO4)c1ccc(C(C)(C)C)cc1B3c1ccc(-c3cc4ccccc4s3)cc1N2c1cccc(-c2cc3ccccc3s2)c1.

What is the InChIKey of 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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?

The InChIKey is IBXNXFMEYWIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2O2S2/c1-37-30-50-57-51(31-37)63(58-45(38-14-6-5-7-15-38)24-27-52-59(58)65-29-13-28-64-52)48-26-23-43(60(2,3)4)36-47(48)61(57)46-25-22-42(56-35-41-17-9-11-21-54(41)67-56)33-49(46)62(50)44-19-12-18-39(32-44)55-34-40-16-8-10-20-53(40)66-55/h5-12,14-27,30-36H,13,28-29H2,1-4H3.

What are the key properties of 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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?

17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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 has a molecular weight of 902.99 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(1-benzothiophen-2-yl)-14-[3-(1-benzothiophen-2-yl)phenyl]-4-tert-butyl-11-methyl-8-(7-phenyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-8,14-diaza-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 is sourced from PubChem (CID 171422620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).