11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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

C98H62BN3 — CID 177265831

About 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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 177265831) has the molecular formula C98H62BN3 and a molecular weight of 1292.41 g/mol. Its IUPAC name is 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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: 177265831
• Molecular Formula: C98H62BN3
• Molecular Weight: 1292.41 g/mol
• Exact Mass: 1291.50
• IUPAC Name: 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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: c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc(-n6c7ccc8cccc9c%10cccc%11ccc6c(c%11%10)c7c89)cc3c54)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C98H62BN3/c1-9-27-63(28-10-1)73-47-51-84-88(59-73)101(97-80(67-35-17-5-18-36-67)55-75(65-31-13-3-14-32-65)56-81(97)68-37-19-6-20-38-68)90-61-77(100-86-53-49-71-43-25-45-78-79-46-26-44-72-50-54-87(100)95(93(72)79)94(86)92(71)78)62-91-96(90)99(84)85-52-48-74(64-29-11-2-12-30-64)60-89(85)102(91)98-82(69-39-21-7-22-40-69)57-76(66-33-15-4-16-34-66)58-83(98)70-41-23-8-24-42-70/h1-62H
• InChIKey: MTHHTAHYUQJTIK-UHFFFAOYSA-N
• XLogP: 24.54
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.41
LogP ≤ 5	24.54
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 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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 177265831) is 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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 c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc(-n6c7ccc8cccc9c%10cccc%11ccc6c(c%11%10)c7c89)cc3c54)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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 MTHHTAHYUQJTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H62BN3/c1-9-27-63(28-10-1)73-47-51-84-88(59-73)101(97-80(67-35-17-5-18-36-67)55-75(65-31-13-3-14-32-65)56-81(97)68-37-19-6-20-38-68)90-61-77(100-86-53-49-71-43-25-45-78-79-46-26-44-72-50-54-87(100)95(93(72)79)94(86)92(71)78)62-91-96(90)99(84)85-52-48-74(64-29-11-2-12-30-64)60-89(85)102(91)98-82(69-39-21-7-22-40-69)57-76(66-33-15-4-16-34-66)58-83(98)70-41-23-8-24-42-70/h1-62H.

What are the key properties of 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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 1292.41 g/mol, XLogP of 24.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(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)-5,17-diphenyl-8,14-bis(2,4,6-triphenylphenyl)-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 177265831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).