N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline

C106H93BN4 — CID 168844608

About N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline

N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline (PubChem CID 168844608) has the molecular formula C106H93BN4 and a molecular weight of 1433.75 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline
• PubChem CID: 168844608
• Molecular Formula: C106H93BN4
• Molecular Weight: 1433.75 g/mol
• Exact Mass: 1432.75
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-c3ccc4c(c3)N(c3c(-c5ccccc5)cccc3-c3ccccc3)c3cc(-c5ccccc5)cc5c3B4c3ccc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)cc3N5c3c(-c4ccccc4)cccc3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C106H93BN4/c1-103(2,3)78-48-54-82(55-49-78)108(83-56-50-79(51-57-83)104(4,5)6)84-42-28-41-75(63-84)76-47-59-92-96(64-76)110(101-86(71-33-20-14-21-34-71)43-29-44-87(101)72-35-22-15-23-36-72)98-65-77(70-31-18-13-19-32-70)66-99-100(98)107(92)93-60-58-85(109-94-61-52-80(105(7,8)9)67-90(94)91-68-81(106(10,11)12)53-62-95(91)109)69-97(93)111(99)102-88(73-37-24-16-25-38-73)45-30-46-89(102)74-39-26-17-27-40-74/h13-69H,1-12H3
• InChIKey: YTPCVLQDFOWTSM-UHFFFAOYSA-N
• XLogP: 27.53
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1433.75
LogP ≤ 5	27.53
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 N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline (CID 168844608) is N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(-c3ccc4c(c3)N(c3c(-c5ccccc5)cccc3-c3ccccc3)c3cc(-c5ccccc5)cc5c3B4c3ccc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)cc3N5c3c(-c4ccccc4)cccc3-c3ccccc3)c2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline?

The InChIKey is YTPCVLQDFOWTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H93BN4/c1-103(2,3)78-48-54-82(55-49-78)108(83-56-50-79(51-57-83)104(4,5)6)84-42-28-41-75(63-84)76-47-59-92-96(64-76)110(101-86(71-33-20-14-21-34-71)43-29-44-87(101)72-35-22-15-23-36-72)98-65-77(70-31-18-13-19-32-70)66-99-100(98)107(92)93-60-58-85(109-94-61-52-80(105(7,8)9)67-90(94)91-68-81(106(10,11)12)53-62-95(91)109)69-97(93)111(99)102-88(73-37-24-16-25-38-73)45-30-46-89(102)74-39-26-17-27-40-74/h13-69H,1-12H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline?

N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline has a molecular weight of 1433.75 g/mol, XLogP of 27.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]aniline is sourced from PubChem (CID 168844608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).