4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine

C94H68BN5O2 — CID 170536551

About 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine

4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine (PubChem CID 170536551) has the molecular formula C94H68BN5O2 and a molecular weight of 1310.42 g/mol. Its IUPAC name is 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine.

Molecular Properties

• Compound Name: 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine
• PubChem CID: 170536551
• Molecular Formula: C94H68BN5O2
• Molecular Weight: 1310.42 g/mol
• Exact Mass: 1309.55
• IUPAC Name: 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine
• SMILES: Cc1cccc(C)c1N1c2ccc(N(c3ccccc3)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc2B2c3ccc(N(c4ccccc4)c4ccc5cc(-c6cc7ccccc7o6)ccc5c4)cc3N(c3c(C)cccc3C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32
• InChI: InChI=1S/C94H68BN5O2/c1-61-23-21-24-62(2)93(61)99-84-50-48-79(97(75-33-13-7-14-34-75)77-45-43-65-51-71(41-39-67(65)53-77)90-55-69-27-17-19-37-88(69)101-90)57-83(84)95-82-49-47-80(98(76-35-15-8-16-36-76)78-46-44-66-52-72(42-40-68(66)54-78)91-56-70-28-18-20-38-89(70)102-91)58-85(82)100(94-63(3)25-22-26-64(94)4)87-60-81(59-86(99)92(87)95)96(73-29-9-5-10-30-73)74-31-11-6-12-32-74/h5-60H,1-4H3
• InChIKey: ZPLSOPQLJLIZGP-UHFFFAOYSA-N
• XLogP: 24.55
• TPSA: 42.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.42
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine?

The IUPAC name of 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine (CID 170536551) is 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine.

What is the SMILES notation for 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine?

The canonical SMILES for 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine is Cc1cccc(C)c1N1c2ccc(N(c3ccccc3)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc2B2c3ccc(N(c4ccccc4)c4ccc5cc(-c6cc7ccccc7o6)ccc5c4)cc3N(c3c(C)cccc3C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32.

What is the InChIKey of 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine?

The InChIKey is ZPLSOPQLJLIZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H68BN5O2/c1-61-23-21-24-62(2)93(61)99-84-50-48-79(97(75-33-13-7-14-34-75)77-45-43-65-51-71(41-39-67(65)53-77)90-55-69-27-17-19-37-88(69)101-90)57-83(84)95-82-49-47-80(98(76-35-15-8-16-36-76)78-46-44-66-52-72(42-40-68(66)54-78)91-56-70-28-18-20-38-89(70)102-91)58-85(82)100(94-63(3)25-22-26-64(94)4)87-60-81(59-86(99)92(87)95)96(73-29-9-5-10-30-73)74-31-11-6-12-32-74/h5-60H,1-4H3.

What are the key properties of 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine?

4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine has a molecular weight of 1310.42 g/mol, XLogP of 24.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,17-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-8,14-bis(2,6-dimethylphenyl)-4-N,11-N,11-N,17-N-tetraphenyl-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-nonaene-4,11,17-triamine is sourced from PubChem (CID 170536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).