5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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

C110H85BN4 — CID 177265930

About 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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

5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 177265930) has the molecular formula C110H85BN4 and a molecular weight of 1473.73 g/mol. Its IUPAC name is 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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: 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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: 177265930
• Molecular Formula: C110H85BN4
• Molecular Weight: 1473.73 g/mol
• Exact Mass: 1472.69
• IUPAC Name: 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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)c1cc(-c2cccc(-c3ccccc3)c2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C110H85BN4/c1-108(2,3)78-60-87(70-34-18-12-19-35-70)106(88(61-78)71-36-20-13-21-37-71)114-98-67-82(113-95-56-50-72-38-28-46-85-86-47-29-39-73-51-57-96(113)104(102(73)86)103(95)101(72)85)53-55-92(98)111-91-54-52-81(112-93-48-24-22-44-83(93)84-45-23-25-49-94(84)112)66-97(91)115(100-65-80(110(7,8)9)64-99(114)105(100)111)107-89(76-42-26-40-74(58-76)68-30-14-10-15-31-68)62-79(109(4,5)6)63-90(107)77-43-27-41-75(59-77)69-32-16-11-17-33-69/h10-67H,1-9H3
• InChIKey: WJZUHFTYENRNJC-UHFFFAOYSA-N
• XLogP: 28.19
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1473.73
LogP ≤ 5	28.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 177265930) is 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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)c1cc(-c2cccc(-c3ccccc3)c2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 WJZUHFTYENRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H85BN4/c1-108(2,3)78-60-87(70-34-18-12-19-35-70)106(88(61-78)71-36-20-13-21-37-71)114-98-67-82(113-95-56-50-72-38-28-46-85-86-47-29-39-73-51-57-96(113)104(102(73)86)103(95)101(72)85)53-55-92(98)111-91-54-52-81(112-93-48-24-22-44-83(93)84-45-23-25-49-94(84)112)66-97(91)115(100-65-80(110(7,8)9)64-99(114)105(100)111)107-89(76-42-26-40-74(58-76)68-30-14-10-15-31-68)62-79(109(4,5)6)63-90(107)77-43-27-41-75(59-77)69-32-16-11-17-33-69/h10-67H,1-9H3.

What are the key properties of 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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?

5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 1473.73 g/mol, XLogP of 28.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-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 177265930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).