11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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

C134H119BN4 — CID 177265695

About 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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

11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 177265695) has the molecular formula C134H119BN4 and a molecular weight of 1796.27 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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: 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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: 177265695
• Molecular Formula: C134H119BN4
• Molecular Weight: 1796.27 g/mol
• Exact Mass: 1794.95
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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)c1cc(-c2ccccc2)c(N2c3cc(-n4c5cc(C(C)(C)C)c6cccc7c8cccc9c(C(C)(C)C)cc4c(c98)c5c67)ccc3B3c4ccc(-n5c6cc(C(C)(C)C)c7cccc8c9cccc%10c(C(C)(C)C)cc5c(c%109)c6c78)cc4N(c4c(-c5cccc(-c6ccccc6)c5)cc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C134H119BN4/c1-128(2,3)86-66-99(80-44-30-24-31-45-80)126(100(67-86)81-46-32-25-33-47-81)138-109-72-89(136-111-74-103(131(10,11)12)95-56-36-52-91-92-53-37-57-96-104(132(13,14)15)75-112(136)122(118(92)96)121(111)117(91)95)60-62-107(109)135-108-63-61-90(137-113-76-105(133(16,17)18)97-58-38-54-93-94-55-39-59-98-106(134(19,20)21)77-114(137)124(120(94)98)123(113)119(93)97)73-110(108)139(116-71-88(130(7,8)9)70-115(138)125(116)135)127-101(84-50-34-48-82(64-84)78-40-26-22-27-41-78)68-87(129(4,5)6)69-102(127)85-51-35-49-83(65-85)79-42-28-23-29-43-79/h22-77H,1-21H3
• InChIKey: LAPKZJGZIFZRMG-UHFFFAOYSA-N
• XLogP: 35.72
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1796.27
LogP ≤ 5	35.72
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 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 177265695) is 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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)c1cc(-c2ccccc2)c(N2c3cc(-n4c5cc(C(C)(C)C)c6cccc7c8cccc9c(C(C)(C)C)cc4c(c98)c5c67)ccc3B3c4ccc(-n5c6cc(C(C)(C)C)c7cccc8c9cccc%10c(C(C)(C)C)cc5c(c%109)c6c78)cc4N(c4c(-c5cccc(-c6ccccc6)c5)cc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 LAPKZJGZIFZRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H119BN4/c1-128(2,3)86-66-99(80-44-30-24-31-45-80)126(100(67-86)81-46-32-25-33-47-81)138-109-72-89(136-111-74-103(131(10,11)12)95-56-36-52-91-92-53-37-57-96-104(132(13,14)15)75-112(136)122(118(92)96)121(111)117(91)95)60-62-107(109)135-108-63-61-90(137-113-76-105(133(16,17)18)97-58-38-54-93-94-55-39-59-98-106(134(19,20)21)77-114(137)124(120(94)98)123(113)119(93)97)73-110(108)139(116-71-88(130(7,8)9)70-115(138)125(116)135)127-101(84-50-34-48-82(64-84)78-40-26-22-27-41-78)68-87(129(4,5)6)69-102(127)85-51-35-49-83(65-85)79-42-28-23-29-43-79/h22-77H,1-21H3.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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?

11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 1796.27 g/mol, XLogP of 35.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,15-ditert-butyl-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 177265695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).