[3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

C86H72BN3Si2 — CID 168783570

About [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

[3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (PubChem CID 168783570) has the molecular formula C86H72BN3Si2 and a molecular weight of 1214.53 g/mol. Its IUPAC name is [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168783570
• Molecular Formula: C86H72BN3Si2
• Molecular Weight: 1214.53 g/mol
• Exact Mass: 1213.54
• IUPAC Name: [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C86H72BN3Si2/c1-85(2,3)61-49-53-78-74(55-61)75-56-62(86(4,5)6)50-54-79(75)90(78)65-58-82-84-83(59-65)89(64-33-30-46-72(57-64)91(66-34-16-8-17-35-66,67-36-18-9-19-37-67)68-38-20-10-21-39-68)80-48-29-28-47-76(80)87(84)77-52-51-73(60-81(77)88(82)63-31-14-7-15-32-63)92(69-40-22-11-23-41-69,70-42-24-12-25-43-70)71-44-26-13-27-45-71/h7-60H,1-6H3
• InChIKey: FLLFZWAPTMQJRL-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.53
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (CID 168783570) is [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc1B3c1ccccc1N2c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The InChIKey is FLLFZWAPTMQJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72BN3Si2/c1-85(2,3)61-49-53-78-74(55-61)75-56-62(86(4,5)6)50-54-79(75)90(78)65-58-82-84-83(59-65)89(64-33-30-46-72(57-64)91(66-34-16-8-17-35-66,67-36-18-9-19-37-67)68-38-20-10-21-39-68)80-48-29-28-47-76(80)87(84)77-52-51-73(60-81(77)88(82)63-31-14-7-15-32-63)92(69-40-22-11-23-41-69,70-42-24-12-25-43-70)71-44-26-13-27-45-71/h7-60H,1-6H3.

What are the key properties of [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

[3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane has a molecular weight of 1214.53 g/mol, XLogP of 14.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-17-triphenylsilyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168783570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).