5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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

C114H106BN5 — CID 177276886

About 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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

5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 177276886) has the molecular formula C114H106BN5 and a molecular weight of 1556.95 g/mol. Its IUPAC name is 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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: 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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: 177276886
• Molecular Formula: C114H106BN5
• Molecular Weight: 1556.95 g/mol
• Exact Mass: 1555.85
• IUPAC Name: 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc4c(c3)N(c3ccc(-c5ccccc5-c5ccccc5)cc3)c3cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc5c3B4c3ccc(-n4c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc64)cc3N5c3ccc(-c4ccccc4-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C114H106BN5/c1-109(2,3)75-41-53-90-91-54-42-76(110(4,5)6)62-99(91)118(98(90)61-75)83-51-59-96-104(67-83)116(81-47-37-73(38-48-81)88-35-27-25-33-86(88)71-29-21-19-22-30-71)106-69-85(120-102-65-79(113(13,14)15)45-57-94(102)95-58-46-80(66-103(95)120)114(16,17)18)70-107-108(106)115(96)97-60-52-84(119-100-63-77(111(7,8)9)43-55-92(100)93-56-44-78(64-101(93)119)112(10,11)12)68-105(97)117(107)82-49-39-74(40-50-82)89-36-28-26-34-87(89)72-31-23-20-24-32-72/h19-70H,1-18H3
• InChIKey: RHFKDYLJBLHHBD-UHFFFAOYSA-N
• XLogP: 29.51
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1556.95
LogP ≤ 5	29.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 177276886) is 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3ccc4c(c3)N(c3ccc(-c5ccccc5-c5ccccc5)cc3)c3cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc5c3B4c3ccc(-n4c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc64)cc3N5c3ccc(-c4ccccc4-c4ccccc4)cc3)c2c1.

What is the InChIKey of 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 RHFKDYLJBLHHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H106BN5/c1-109(2,3)75-41-53-90-91-54-42-76(110(4,5)6)62-99(91)118(98(90)61-75)83-51-59-96-104(67-83)116(81-47-37-73(38-48-81)88-35-27-25-33-86(88)71-29-21-19-22-30-71)106-69-85(120-102-65-79(113(13,14)15)45-57-94(102)95-58-46-80(66-103(95)120)114(16,17)18)70-107-108(106)115(96)97-60-52-84(119-100-63-77(111(7,8)9)43-55-92(100)93-56-44-78(64-101(93)119)112(10,11)12)68-105(97)117(107)82-49-39-74(40-50-82)89-36-28-26-34-87(89)72-31-23-20-24-32-72/h19-70H,1-18H3.

What are the key properties of 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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?

5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 1556.95 g/mol, XLogP of 29.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tris(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2-phenylphenyl)phenyl]-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 177276886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).