4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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

C101H89BN2 — CID 171443470

About 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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

4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443470) has the molecular formula C101H89BN2 and a molecular weight of 1341.65 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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: 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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: 171443470
• Molecular Formula: C101H89BN2
• Molecular Weight: 1341.65 g/mol
• Exact Mass: 1340.71
• IUPAC Name: 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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)c1ccc(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C101H89BN2/c1-97(2,3)74-52-48-66(49-53-74)70-51-56-90-88(60-70)102-87-55-50-71(72-58-78(99(7,8)9)64-79(59-72)100(10,11)12)61-91(87)103(89-57-54-77(98(4,5)6)65-85(89)69-36-22-15-23-37-69)92-62-73(63-93(95(92)102)104(90)96-81(67-32-18-13-19-33-67)44-31-45-82(96)68-34-20-14-21-35-68)80-43-30-46-84-83-42-28-29-47-86(83)101(94(80)84,75-38-24-16-25-39-75)76-40-26-17-27-41-76/h13-65H,1-12H3
• InChIKey: BICAKRKVRMUCPQ-UHFFFAOYSA-N
• XLogP: 25.32
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.65
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443470) is 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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)c1ccc(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 BICAKRKVRMUCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H89BN2/c1-97(2,3)74-52-48-66(49-53-74)70-51-56-90-88(60-70)102-87-55-50-71(72-58-78(99(7,8)9)64-79(59-72)100(10,11)12)61-91(87)103(89-57-54-77(98(4,5)6)65-85(89)69-36-22-15-23-37-69)92-62-73(63-93(95(92)102)104(90)96-81(67-32-18-13-19-33-67)44-31-45-82(96)68-34-20-14-21-35-68)80-43-30-46-84-83-42-28-29-47-86(83)101(94(80)84,75-38-24-16-25-39-75)76-40-26-17-27-41-76/h13-65H,1-12H3.

What are the key properties of 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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?

4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 1341.65 g/mol, XLogP of 25.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).