N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine

C98H108BN5 — CID 170669429

About N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine

N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine (PubChem CID 170669429) has the molecular formula C98H108BN5 and a molecular weight of 1366.79 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine
• PubChem CID: 170669429
• Molecular Formula: C98H108BN5
• Molecular Weight: 1366.79 g/mol
• Exact Mass: 1365.87
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C98H108BN5/c1-91(2,3)61-33-39-69(40-34-61)100(70-41-35-62(36-42-70)92(4,5)6)75-59-88-90-89(60-75)104(74-53-67(97(19,20)21)50-68(54-74)98(22,23)24)87-58-72(102-84-47-37-63(93(7,8)9)55-78(84)79-56-64(94(10,11)12)38-48-85(79)102)44-46-81(87)99(90)80-45-43-71(101-82-31-27-25-29-76(82)77-30-26-28-32-83(77)101)57-86(80)103(88)73-51-65(95(13,14)15)49-66(52-73)96(16,17)18/h25-60H,1-24H3
• InChIKey: VHZDGIAFYZYDRE-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1366.79
LogP ≤ 5	25.81
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 N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine (CID 170669429) is N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine?

The InChIKey is VHZDGIAFYZYDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H108BN5/c1-91(2,3)61-33-39-69(40-34-61)100(70-41-35-62(36-42-70)92(4,5)6)75-59-88-90-89(60-75)104(74-53-67(97(19,20)21)50-68(54-74)98(22,23)24)87-58-72(102-84-47-37-63(93(7,8)9)55-78(84)79-56-64(94(10,11)12)38-48-85(79)102)44-46-81(87)99(90)80-45-43-71(101-82-31-27-25-29-76(82)77-30-26-28-32-83(77)101)57-86(80)103(88)73-51-65(95(13,14)15)49-66(52-73)96(16,17)18/h25-60H,1-24H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine?

N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine has a molecular weight of 1366.79 g/mol, XLogP of 25.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-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-11-amine is sourced from PubChem (CID 170669429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).