11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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

C100H65BN2O4 — CID 177067528

About 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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

11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 177067528) has the molecular formula C100H65BN2O4 and a molecular weight of 1369.44 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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: 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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: 177067528
• Molecular Formula: C100H65BN2O4
• Molecular Weight: 1369.44 g/mol
• Exact Mass: 1368.50
• IUPAC Name: 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccc(-c6ccccc6)cc5)ccc5oc6ccccc6c25)c2ccc(-c5cccc6oc7ccccc7c56)cc2B4c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2c(-c3ccc(-c4ccccc4)cc3)ccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C100H65BN2O4/c1-100(2,3)70-48-44-64(45-49-70)69-58-83-97-84(59-69)103(99-74(51-55-92-96(99)78-27-13-17-33-88(78)107-92)66-42-38-63(39-43-66)61-22-8-5-9-23-61)82-53-47-68(72-29-19-35-90-94(72)76-25-11-15-31-86(76)105-90)57-80(82)101(97)79-56-67(71-28-18-34-89-93(71)75-24-10-14-30-85(75)104-89)46-52-81(79)102(83)98-73(50-54-91-95(98)77-26-12-16-32-87(77)106-91)65-40-36-62(37-41-65)60-20-6-4-7-21-60/h4-59H,1-3H3
• InChIKey: RYQDXBNJLLDMGE-UHFFFAOYSA-N
• XLogP: 26.33
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.44
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 177067528) is 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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)c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccc(-c6ccccc6)cc5)ccc5oc6ccccc6c25)c2ccc(-c5cccc6oc7ccccc7c56)cc2B4c2cc(-c4cccc5oc6ccccc6c45)ccc2N3c2c(-c3ccc(-c4ccccc4)cc3)ccc3oc4ccccc4c23)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 RYQDXBNJLLDMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H65BN2O4/c1-100(2,3)70-48-44-64(45-49-70)69-58-83-97-84(59-69)103(99-74(51-55-92-96(99)78-27-13-17-33-88(78)107-92)66-42-38-63(39-43-66)61-22-8-5-9-23-61)82-53-47-68(72-29-19-35-90-94(72)76-25-11-15-31-86(76)105-90)57-80(82)101(97)79-56-67(71-28-18-34-89-93(71)75-24-10-14-30-85(75)104-89)46-52-81(79)102(83)98-73(50-54-91-95(98)77-26-12-16-32-87(77)106-91)65-40-36-62(37-41-65)60-20-6-4-7-21-60/h4-59H,1-3H3.

What are the key properties of 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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?

11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 1369.44 g/mol, XLogP of 26.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-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 177067528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).