17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C142H121BN8S — CID 170671351

About 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 170671351) has the molecular formula C142H121BN8S and a molecular weight of 1982.46 g/mol. Its IUPAC name is 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 170671351
• Molecular Formula: C142H121BN8S
• Molecular Weight: 1982.46 g/mol
• Exact Mass: 1980.95
• IUPAC Name: 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)n4)cc1B3c1cc(-c3cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc(-n4c5cc(C(C)(C)C)ccc5c5c6c(ccc54)sc4ccccc46)n3)ccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C142H121BN8S/c1-137(2,3)95-54-59-106-107-60-55-96(138(4,5)6)76-124(107)148(123(106)75-95)103-83-116(144-132(85-103)150-122-67-68-131-135(111-47-33-36-50-130(111)152-131)134(122)110-63-58-99(79-127(110)150)141(13,14)15)91-52-65-120-113(73-91)143-114-74-92(115-82-102(146-117-48-34-31-45-104(117)105-46-32-35-49-118(105)146)84-133(145-115)151-125-77-97(139(7,8)9)56-61-108(125)109-62-57-98(78-126(109)151)140(10,11)12)53-66-121(114)149(119-64-51-90(86-37-23-19-24-38-86)72-112(119)89-43-29-22-30-44-89)129-81-100(142(16,17)18)80-128(136(129)143)147(120)101-70-93(87-39-25-20-26-40-87)69-94(71-101)88-41-27-21-28-42-88/h19-85H,1-18H3
• InChIKey: BQVDOACVIALUJK-UHFFFAOYSA-N
• XLogP: 37.10
• TPSA: 51.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1982.46
LogP ≤ 5	37.10
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 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 170671351) is 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)n4)cc1B3c1cc(-c3cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc(-n4c5cc(C(C)(C)C)ccc5c5c6c(ccc54)sc4ccccc46)n3)ccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is BQVDOACVIALUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H121BN8S/c1-137(2,3)95-54-59-106-107-60-55-96(138(4,5)6)76-124(107)148(123(106)75-95)103-83-116(144-132(85-103)150-122-67-68-131-135(111-47-33-36-50-130(111)152-131)134(122)110-63-58-99(79-127(110)150)141(13,14)15)91-52-65-120-113(73-91)143-114-74-92(115-82-102(146-117-48-34-31-45-104(117)105-46-32-35-49-118(105)146)84-133(145-115)151-125-77-97(139(7,8)9)56-61-108(125)109-62-57-98(78-126(109)151)140(10,11)12)53-66-121(114)149(119-64-51-90(86-37-23-19-24-38-86)72-112(119)89-43-29-22-30-44-89)129-81-100(142(16,17)18)80-128(136(129)143)147(120)101-70-93(87-39-25-20-26-40-87)69-94(71-101)88-41-27-21-28-42-88/h19-85H,1-18H3.

What are the key properties of 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 1982.46 g/mol, XLogP of 37.10, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 170671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).