4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C90H92BN3 — CID 168759918

About 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 168759918) has the molecular formula C90H92BN3 and a molecular weight of 1226.56 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 168759918
• Molecular Formula: C90H92BN3
• Molecular Weight: 1226.56 g/mol
• Exact Mass: 1225.74
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c(-c4ccccc4)c1)c1cc(-c4ccccc4)c(C(C)(C)C)cc1B3c1cc(C(C)(C)C)c(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C90H92BN3/c1-85(2,3)61-39-45-78-70(47-61)71-48-62(86(4,5)6)40-46-79(71)94(78)65-51-82-84-83(52-65)93(64-42-44-73(88(10,11)12)67(50-64)58-33-25-20-26-34-58)81-54-69(60-37-29-22-30-38-60)75(90(16,17)18)56-77(81)91(84)76-55-74(89(13,14)15)68(59-35-27-21-28-36-59)53-80(76)92(82)63-41-43-72(87(7,8)9)66(49-63)57-31-23-19-24-32-57/h19-56H,1-18H3
• InChIKey: KRYNJHWLOIOORR-UHFFFAOYSA-N
• XLogP: 23.32
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.56
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 168759918) is 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)c(-c4ccccc4)c1)c1cc(-c4ccccc4)c(C(C)(C)C)cc1B3c1cc(C(C)(C)C)c(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is KRYNJHWLOIOORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H92BN3/c1-85(2,3)61-39-45-78-70(47-61)71-48-62(86(4,5)6)40-46-79(71)94(78)65-51-82-84-83(52-65)93(64-42-44-73(88(10,11)12)67(50-64)58-33-25-20-26-34-58)81-54-69(60-37-29-22-30-38-60)75(90(16,17)18)56-77(81)91(84)76-55-74(89(13,14)15)68(59-35-27-21-28-36-59)53-80(76)92(82)63-41-43-72(87(7,8)9)66(49-63)57-31-23-19-24-32-57/h19-56H,1-18H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1226.56 g/mol, XLogP of 23.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butyl-3-phenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 168759918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).