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

C98H90BN3O — CID 168847303

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

11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 168847303) has the molecular formula C98H90BN3O and a molecular weight of 1336.63 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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: 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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: 168847303
• Molecular Formula: C98H90BN3O
• Molecular Weight: 1336.63 g/mol
• Exact Mass: 1335.72
• IUPAC Name: 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(-c4ccccc4)c1B3c1c(cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1-c1ccccc1)O2
• InChI: InChI=1S/C98H90BN3O/c1-94(2,3)67-41-45-82-78(51-67)79-52-68(95(4,5)6)42-46-83(79)100(82)72-57-74(62-33-23-17-24-34-62)90-87(59-72)102(93-76(64-37-27-19-28-38-64)49-66(61-31-21-16-22-32-61)50-77(93)65-39-29-20-30-40-65)86-55-71(98(13,14)15)56-88-92(86)99(90)91-75(63-35-25-18-26-36-63)58-73(60-89(91)103-88)101-84-47-43-69(96(7,8)9)53-80(84)81-54-70(97(10,11)12)44-48-85(81)101/h16-60H,1-15H3
• InChIKey: TYKXIUDOTVKJEF-UHFFFAOYSA-N
• XLogP: 25.11
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.63
LogP ≤ 5	25.11
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 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 168847303) is 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(-c4ccccc4)c1B3c1c(cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1-c1ccccc1)O2.

What is the InChIKey of 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 TYKXIUDOTVKJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H90BN3O/c1-94(2,3)67-41-45-82-78(51-67)79-52-68(95(4,5)6)42-46-83(79)100(82)72-57-74(62-33-23-17-24-34-62)90-87(59-72)102(93-76(64-37-27-19-28-38-64)49-66(61-31-21-16-22-32-61)50-77(93)65-39-29-20-30-40-65)86-55-71(98(13,14)15)56-88-92(86)99(90)91-75(63-35-25-18-26-36-63)58-73(60-89(91)103-88)101-84-47-43-69(96(7,8)9)53-80(84)81-54-70(97(10,11)12)44-48-85(81)101/h16-60H,1-15H3.

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

11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 1336.63 g/mol, XLogP of 25.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(2,4,6-triphenylphenyl)-8-oxa-14-aza-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 168847303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).