8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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

C97H88BN5 — CID 170669398

About 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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

8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 170669398) has the molecular formula C97H88BN5 and a molecular weight of 1334.62 g/mol. Its IUPAC name is 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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: 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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: 170669398
• Molecular Formula: C97H88BN5
• Molecular Weight: 1334.62 g/mol
• Exact Mass: 1333.71
• IUPAC Name: 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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)c1cc(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(N5c6ccccc6C(C)(C)c6ccccc65)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C97H88BN5/c1-93(2,3)65-51-66(94(4,5)6)54-71(53-65)102-88-57-69(99-82-37-25-21-33-74(82)76-49-63(41-47-84(76)99)61-29-17-15-18-30-61)43-45-80(88)98-81-46-44-70(100-83-38-26-22-34-75(83)77-50-64(42-48-85(77)100)62-31-19-16-20-32-62)58-89(81)103(72-55-67(95(7,8)9)52-68(56-72)96(10,11)12)91-60-73(59-90(102)92(91)98)101-86-39-27-23-35-78(86)97(13,14)79-36-24-28-40-87(79)101/h15-60H,1-14H3
• InChIKey: IMNKRICDOCOPRT-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.62
LogP ≤ 5	24.60
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 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 170669398) is 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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)c1cc(N2c3cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(N5c6ccccc6C(C)(C)c6ccccc65)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 IMNKRICDOCOPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H88BN5/c1-93(2,3)65-51-66(94(4,5)6)54-71(53-65)102-88-57-69(99-82-37-25-21-33-74(82)76-49-63(41-47-84(76)99)61-29-17-15-18-30-61)43-45-80(88)98-81-46-44-70(100-83-38-26-22-34-75(83)77-50-64(42-48-85(77)100)62-31-19-16-20-32-62)58-89(81)103(72-55-67(95(7,8)9)52-68(56-72)96(10,11)12)91-60-73(59-90(102)92(91)98)101-86-39-27-23-35-78(86)97(13,14)79-36-24-28-40-87(79)101/h15-60H,1-14H3.

What are the key properties of 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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?

8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 1334.62 g/mol, XLogP of 24.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-ditert-butylphenyl)-11-(9,9-dimethylacridin-10-yl)-5,17-bis(3-phenylcarbazol-9-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 170669398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).