11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine

C146H146B2N6 — CID 175628807

About 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine

11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine (PubChem CID 175628807) has the molecular formula C146H146B2N6 and a molecular weight of 2006.44 g/mol. Its IUPAC name is 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine
• PubChem CID: 175628807
• Molecular Formula: C146H146B2N6
• Molecular Weight: 2006.44 g/mol
• Exact Mass: 2005.18
• IUPAC Name: 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CCC3(C)c4ccccc4-c4ccc(N5c6cc(N(c7ccc(-c8ccccc8)cc7)c7ccc(-c8ccccc8)cc7)ccc6B6c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(C(C)(C)C)cc5c76)cc43)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(C(C)(C)C)cc2N4c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C146H146B2N6/c1-137(2,3)97-49-63-107(64-50-97)150(113-73-78-124-129(91-113)152(110-67-53-99(54-68-110)139(7,8)9)132-86-104(143(19,20)21)87-133-135(132)147(124)123-77-57-102(141(13,14)15)84-128(123)153(133)111-71-75-117-115-41-33-35-43-119(115)145(24,25)121(117)89-111)108-69-55-100(56-70-108)144(22,23)81-82-146(26)120-44-36-34-42-116(120)118-76-72-112(90-122(118)146)154-130-92-114(149(105-59-45-95(46-60-105)93-37-29-27-30-38-93)106-61-47-96(48-62-106)94-39-31-28-32-40-94)74-79-125(130)148-126-83-101(140(10,11)12)58-80-127(126)151(109-65-51-98(52-66-109)138(4,5)6)131-85-103(142(16,17)18)88-134(154)136(131)148/h27-80,83-92H,81-82H2,1-26H3
• InChIKey: ANUJTNJZMMHSFQ-UHFFFAOYSA-N
• XLogP: 36.56
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2006.44
LogP ≤ 5	36.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine?

The IUPAC name of 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine (CID 175628807) is 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine.

What is the SMILES notation for 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine?

The canonical SMILES for 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CCC3(C)c4ccccc4-c4ccc(N5c6cc(N(c7ccc(-c8ccccc8)cc7)c7ccc(-c8ccccc8)cc7)ccc6B6c7cc(C(C)(C)C)ccc7N(c7ccc(C(C)(C)C)cc7)c7cc(C(C)(C)C)cc5c76)cc43)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(C(C)(C)C)cc2N4c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.

What is the InChIKey of 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine?

The InChIKey is ANUJTNJZMMHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H146B2N6/c1-137(2,3)97-49-63-107(64-50-97)150(113-73-78-124-129(91-113)152(110-67-53-99(54-68-110)139(7,8)9)132-86-104(143(19,20)21)87-133-135(132)147(124)123-77-57-102(141(13,14)15)84-128(123)153(133)111-71-75-117-115-41-33-35-43-119(115)145(24,25)121(117)89-111)108-69-55-100(56-70-108)144(22,23)81-82-146(26)120-44-36-34-42-116(120)118-76-72-112(90-122(118)146)154-130-92-114(149(105-59-45-95(46-60-105)93-37-29-27-30-38-93)106-61-47-96(48-62-106)94-39-31-28-32-40-94)74-79-125(130)148-126-83-101(140(10,11)12)58-80-127(126)151(109-65-51-98(52-66-109)138(4,5)6)131-85-103(142(16,17)18)88-134(154)136(131)148/h27-80,83-92H,81-82H2,1-26H3.

What are the key properties of 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine?

11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine has a molecular weight of 2006.44 g/mol, XLogP of 36.56, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-N,8-bis(4-tert-butylphenyl)-N-[4-[4-[2-[11,18-ditert-butyl-14-(4-tert-butylphenyl)-5-(4-phenyl-N-(4-phenylphenyl)anilino)-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-nonaen-8-yl]-9-methylfluoren-9-yl]-2-methylbutan-2-yl]phenyl]-14-(9,9-dimethylfluoren-2-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-nonaen-5-amine is sourced from PubChem (CID 175628807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).