11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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

C86H85BN2Si — CID 169076929

About 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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

11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 169076929) has the molecular formula C86H85BN2Si and a molecular weight of 1185.54 g/mol. Its IUPAC name is 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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: 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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: 169076929
• Molecular Formula: C86H85BN2Si
• Molecular Weight: 1185.54 g/mol
• Exact Mass: 1184.66
• IUPAC Name: 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2[Si]4(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C86H85BN2Si/c1-82(2,3)60-40-45-74-70(51-60)71-52-61(83(4,5)6)41-46-75(71)88(74)65-42-44-73-78(55-65)90(66-33-24-18-25-34-66,67-35-26-19-27-36-67)79-54-64(86(13,14)15)53-77-80(79)87(73)72-43-39-58(59-47-62(84(7,8)9)50-63(48-59)85(10,11)12)49-76(72)89(77)81-68(56-29-20-16-21-30-56)37-28-38-69(81)57-31-22-17-23-32-57/h16-55H,1-15H3
• InChIKey: NTPULZNMBLGOGT-UHFFFAOYSA-N
• XLogP: 18.26
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.54
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 169076929) is 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2[Si]4(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 NTPULZNMBLGOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H85BN2Si/c1-82(2,3)60-40-45-74-70(51-60)71-52-61(83(4,5)6)41-46-75(71)88(74)65-42-44-73-78(55-65)90(66-33-24-18-25-34-66,67-35-26-19-27-36-67)79-54-64(86(13,14)15)53-77-80(79)87(73)72-43-39-58(59-47-62(84(7,8)9)50-63(48-59)85(10,11)12)49-76(72)89(77)81-68(56-29-20-16-21-30-56)37-28-38-69(81)57-31-22-17-23-32-57/h16-55H,1-15H3.

What are the key properties of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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?

11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 1185.54 g/mol, XLogP of 18.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-8-(2,6-diphenylphenyl)-14,14-diphenyl-8-aza-14-sila-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 169076929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).