5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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

C112H89BN4 — CID 168843326

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 168843326) has the molecular formula C112H89BN4 and a molecular weight of 1501.78 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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: 168843326
• Molecular Formula: C112H89BN4
• Molecular Weight: 1501.78 g/mol
• Exact Mass: 1500.72
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C112H89BN4/c1-109(2,3)68-38-51-100-94(58-68)95-59-69(110(4,5)6)39-52-101(95)114(100)74-44-49-98-104(64-74)116(72-42-47-89-83-32-17-14-26-77(83)80-29-20-23-35-86(80)92(89)62-72)106-56-67(66-37-46-88-82-31-16-13-25-76(82)79-28-19-22-34-85(79)91(88)55-66)57-107-108(106)113(98)99-50-45-75(115-102-53-40-70(111(7,8)9)60-96(102)97-61-71(112(10,11)12)41-54-103(97)115)65-105(99)117(107)73-43-48-90-84-33-18-15-27-78(84)81-30-21-24-36-87(81)93(90)63-73/h13-65H,1-12H3
• InChIKey: DZODMOVXQGGVOZ-UHFFFAOYSA-N
• XLogP: 29.20
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.78
LogP ≤ 5	29.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 168843326) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 DZODMOVXQGGVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H89BN4/c1-109(2,3)68-38-51-100-94(58-68)95-59-69(110(4,5)6)39-52-101(95)114(100)74-44-49-98-104(64-74)116(72-42-47-89-83-32-17-14-26-77(83)80-29-20-23-35-86(80)92(89)62-72)106-56-67(66-37-46-88-82-31-16-13-25-76(82)79-28-19-22-34-85(79)91(88)55-66)57-107-108(106)113(98)99-50-45-75(115-102-53-40-70(111(7,8)9)60-96(102)97-61-71(112(10,11)12)41-54-103(97)115)65-105(99)117(107)73-43-48-90-84-33-18-15-27-78(84)81-30-21-24-36-87(81)93(90)63-73/h13-65H,1-12H3.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 1501.78 g/mol, XLogP of 29.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,11,14-tri(triphenylen-2-yl)-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 168843326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).