4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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

C168H156B3N9 — CID 164840921

About 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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

4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 164840921) has the molecular formula C168H156B3N9 and a molecular weight of 2333.59 g/mol. Its IUPAC name is 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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: 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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: 164840921
• Molecular Formula: C168H156B3N9
• Molecular Weight: 2333.59 g/mol
• Exact Mass: 2332.28
• IUPAC Name: 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cc(C(C)(C)C)cc(c86)N7c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cc(C(C)(C)C)cc(c86)N7c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C168H156B3N9/c1-160(2,3)109-55-64-118(65-56-109)175-148-85-61-112(163(10,11)12)94-136(148)169-133-91-103(52-82-145(133)178(154-100-115(166(19,20)21)97-151(175)157(154)169)124-76-70-121(71-77-124)172-139-46-34-28-40-127(139)128-41-29-35-47-140(128)172)106-88-107(104-53-83-146-134(92-104)170-137-95-113(164(13,14)15)62-86-149(137)176(119-66-57-110(58-67-119)161(4,5)6)152-98-116(167(22,23)24)101-155(158(152)170)179(146)125-78-72-122(73-79-125)173-141-48-36-30-42-129(141)130-43-31-37-49-142(130)173)90-108(89-106)105-54-84-147-135(93-105)171-138-96-114(165(16,17)18)63-87-150(138)177(120-68-59-111(60-69-120)162(7,8)9)153-99-117(168(25,26)27)102-156(159(153)171)180(147)126-80-74-123(75-81-126)174-143-50-38-32-44-131(143)132-45-33-39-51-144(132)174/h28-102H,1-27H3
• InChIKey: BSNXFLGJQBZRON-UHFFFAOYSA-N
• XLogP: 39.90
• TPSA: 34.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2333.59
LogP ≤ 5	39.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 164840921) is 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5cc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cc(C(C)(C)C)cc(c86)N7c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cc(C(C)(C)C)cc(c86)N7c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5)ccc4N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 BSNXFLGJQBZRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H156B3N9/c1-160(2,3)109-55-64-118(65-56-109)175-148-85-61-112(163(10,11)12)94-136(148)169-133-91-103(52-82-145(133)178(154-100-115(166(19,20)21)97-151(175)157(154)169)124-76-70-121(71-77-124)172-139-46-34-28-40-127(139)128-41-29-35-47-140(128)172)106-88-107(104-53-83-146-134(92-104)170-137-95-113(164(13,14)15)62-86-149(137)176(119-66-57-110(58-67-119)161(4,5)6)152-98-116(167(22,23)24)101-155(158(152)170)179(146)125-78-72-122(73-79-125)173-141-48-36-30-42-129(141)130-43-31-37-49-142(130)173)90-108(89-106)105-54-84-147-135(93-105)171-138-96-114(165(16,17)18)63-87-150(138)177(120-68-59-111(60-69-120)162(7,8)9)153-99-117(168(25,26)27)102-156(159(153)171)180(147)126-80-74-123(75-81-126)174-143-50-38-32-44-131(143)132-45-33-39-51-144(132)174/h28-102H,1-27H3.

What are the key properties of 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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?

4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 2333.59 g/mol, XLogP of 39.90, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 164840921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).