17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene

C92H74BN3 — CID 177265681

About 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene

17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene (PubChem CID 177265681) has the molecular formula C92H74BN3 and a molecular weight of 1232.44 g/mol. Its IUPAC name is 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene.

Molecular Properties

• Compound Name: 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene
• PubChem CID: 177265681
• Molecular Formula: C92H74BN3
• Molecular Weight: 1232.44 g/mol
• Exact Mass: 1231.60
• IUPAC Name: 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C92H74BN3/c1-90(2,3)65-44-37-60(38-45-65)71-33-22-34-72(61-39-46-66(47-40-61)91(4,5)6)88(71)95-77-50-43-64(57-23-13-10-14-24-57)53-76(77)93-75-49-48-68(94-78-51-41-62-29-19-35-73-74-36-20-30-63-42-52-79(94)86(84(63)74)85(78)83(62)73)56-80(75)96(82-55-67(92(7,8)9)54-81(95)87(82)93)89-69(58-25-15-11-16-26-58)31-21-32-70(89)59-27-17-12-18-28-59/h10-56H,1-9H3
• InChIKey: HYHMKBDDHBCZDL-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.44
LogP ≤ 5	23.43
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene?

The IUPAC name of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene (CID 177265681) is 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene.

What is the SMILES notation for 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene?

The canonical SMILES for 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene?

The InChIKey is HYHMKBDDHBCZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H74BN3/c1-90(2,3)65-44-37-60(38-45-65)71-33-22-34-72(61-39-46-66(47-40-61)91(4,5)6)88(71)95-77-50-43-64(57-23-13-10-14-24-57)53-76(77)93-75-49-48-68(94-78-51-41-62-29-19-35-73-74-36-20-30-63-42-52-79(94)86(84(63)74)85(78)83(62)73)56-80(75)96(82-55-67(92(7,8)9)54-81(95)87(82)93)89-69(58-25-15-11-16-26-58)31-21-32-70(89)59-27-17-12-18-28-59/h10-56H,1-9H3.

What are the key properties of 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene?

17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene has a molecular weight of 1232.44 g/mol, XLogP of 23.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-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-nonaene is sourced from PubChem (CID 177265681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).