18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine

C90H70BN3 — CID 177085370

About 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine

18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine (PubChem CID 177085370) has the molecular formula C90H70BN3 and a molecular weight of 1204.38 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine
• PubChem CID: 177085370
• Molecular Formula: C90H70BN3
• Molecular Weight: 1204.38 g/mol
• Exact Mass: 1203.57
• IUPAC Name: 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc3N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4-c4ccccc4)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1cc2ccc3cccc4ccc(c1)c2c34
• InChI: InChI=1S/C90H70BN3/c1-89(2,3)68-46-50-81(76(56-68)66-52-64-44-42-62-32-25-33-63-43-45-65(53-66)87(64)86(62)63)93-82-51-47-69(90(4,5)6)57-78(82)91-77-49-48-71(92(70-34-17-10-18-35-70)79-40-23-21-38-74(79)60-28-13-8-14-29-60)58-83(77)94(80-41-24-22-39-75(80)61-30-15-9-16-31-61)85-55-67(54-84(93)88(85)91)73-37-20-19-36-72(73)59-26-11-7-12-27-59/h7-58H,1-6H3
• InChIKey: PIAYTVMGQPNMEF-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.38
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine (CID 177085370) is 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine is CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc3N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4-c4ccccc4)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1cc2ccc3cccc4ccc(c1)c2c34.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine?

The InChIKey is PIAYTVMGQPNMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H70BN3/c1-89(2,3)68-46-50-81(76(56-68)66-52-64-44-42-62-32-25-33-63-43-45-65(53-66)87(64)86(62)63)93-82-51-47-69(90(4,5)6)57-78(82)91-77-49-48-71(92(70-34-17-10-18-35-70)79-40-23-21-38-74(79)60-28-13-8-14-29-60)58-83(77)94(80-41-24-22-39-75(80)61-30-15-9-16-31-61)85-55-67(54-84(93)88(85)91)73-37-20-19-36-72(73)59-26-11-7-12-27-59/h7-58H,1-6H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine?

18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine has a molecular weight of 1204.38 g/mol, XLogP of 23.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-phenyl-N,8,11-tris(2-phenylphenyl)-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-nonaen-5-amine is sourced from PubChem (CID 177085370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).