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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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

C114H109BN4 — CID 177265764

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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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

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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 177265764) has the molecular formula C114H109BN4 and a molecular weight of 1545.97 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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: 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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: 177265764
• Molecular Formula: C114H109BN4
• Molecular Weight: 1545.97 g/mol
• Exact Mass: 1544.87
• 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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(-c2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C114H109BN4/c1-108(2,3)74-48-42-68(43-49-74)87-60-78(112(13,14)15)62-89(72-32-26-34-76(58-72)110(7,8)9)106(87)118-97-66-81(116-93-40-24-22-36-83(93)84-37-23-25-41-94(84)116)52-54-91(97)115-92-55-53-82(117-95-56-46-70-30-28-38-85-86-39-29-31-71-47-57-96(117)104(102(71)86)103(95)101(70)85)67-98(92)119(100-65-80(114(19,20)21)64-99(118)105(100)115)107-88(69-44-50-75(51-45-69)109(4,5)6)61-79(113(16,17)18)63-90(107)73-33-27-35-77(59-73)111(10,11)12/h22-67H,1-21H3
• InChIKey: NTCBOTRMTGYASJ-UHFFFAOYSA-N
• XLogP: 30.05
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1545.97
LogP ≤ 5	30.05
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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 177265764) 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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(-c2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4cccc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc1.

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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 NTCBOTRMTGYASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H109BN4/c1-108(2,3)74-48-42-68(43-49-74)87-60-78(112(13,14)15)62-89(72-32-26-34-76(58-72)110(7,8)9)106(87)118-97-66-81(116-93-40-24-22-36-83(93)84-37-23-25-41-94(84)116)52-54-91(97)115-92-55-53-82(117-95-56-46-70-30-28-38-85-86-39-29-31-71-47-57-96(117)104(102(71)86)103(95)101(70)85)67-98(92)119(100-65-80(114(19,20)21)64-99(118)105(100)115)107-88(69-44-50-75(51-45-69)109(4,5)6)61-79(113(16,17)18)63-90(107)73-33-27-35-77(59-73)111(10,11)12/h22-67H,1-21H3.

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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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?

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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 1545.97 g/mol, XLogP of 30.05, 8 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-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-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 177265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).