8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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

C85H71BN2S2 — CID 171429855

About 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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

8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 171429855) has the molecular formula C85H71BN2S2 and a molecular weight of 1195.46 g/mol. Its IUPAC name is 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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: 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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: 171429855
• Molecular Formula: C85H71BN2S2
• Molecular Weight: 1195.46 g/mol
• Exact Mass: 1194.52
• IUPAC Name: 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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(c1cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4cc5ccccc5s4)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3s2)c1
• InChI: InChI=1S/C85H71BN2S2/c1-50-36-75-81-76(37-50)88(62-41-56(39-58(43-62)80-47-54-21-13-19-27-78(54)90-80)52-29-33-66-64-23-15-17-25-68(64)85(10,11)70(66)45-52)74-35-31-60(83(5,6)7)49-72(74)86(81)71-48-59(82(2,3)4)30-34-73(71)87(75)61-40-55(38-57(42-61)79-46-53-20-12-18-26-77(53)89-79)51-28-32-65-63-22-14-16-24-67(63)84(8,9)69(65)44-51/h12-49H,1-11H3
• InChIKey: NYEYDCOVSUTCFT-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.46
LogP ≤ 5	22.38
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 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 171429855) is 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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(c1cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4cc5ccccc5s4)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc(-c2cc3ccccc3s2)c1.

What is the InChIKey of 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 NYEYDCOVSUTCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H71BN2S2/c1-50-36-75-81-76(37-50)88(62-41-56(39-58(43-62)80-47-54-21-13-19-27-78(54)90-80)52-29-33-66-64-23-15-17-25-68(64)85(10,11)70(66)45-52)74-35-31-60(83(5,6)7)49-72(74)86(81)71-48-59(82(2,3)4)30-34-73(71)87(75)61-40-55(38-57(42-61)79-46-53-20-12-18-26-77(53)89-79)51-28-32-65-63-22-14-16-24-67(63)84(8,9)69(65)44-51/h12-49H,1-11H3.

What are the key properties of 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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?

8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 1195.46 g/mol, XLogP of 22.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[3-(1-benzothiophen-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-4,18-ditert-butyl-11-methyl-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 171429855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).