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

C132H108BN7O2 — CID 170671413

About 17-tert-butyl-14-[6-[11-tert-butyl-18-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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 170671413) has the molecular formula C132H108BN7O2 and a molecular weight of 1840.21 g/mol. Its IUPAC name is 17-tert-butyl-14-[6-[11-tert-butyl-18-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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: 170671413
• Molecular Formula: C132H108BN7O2
• Molecular Weight: 1840.21 g/mol
• Exact Mass: 1838.90
• IUPAC Name: 17-tert-butyl-14-[6-[11-tert-butyl-18-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5cccc(-n6c7cc(C(C)(C)C)ccc7c7c8c(ccc76)oc6ccccc68)n5)cc4B4c5cc(-c6cc(-n7c8cc(C(C)(C)C)ccc8c8ccc(C(C)(C)C)cc87)cc(-n7c8cc(C(C)(C)C)ccc8c8c9c(ccc87)oc7ccccc79)n6)ccc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)c2)c([2H])c1[2H]
• InChI: InChI=1S/C132H108BN7O2/c1-128(2,3)88-50-54-95-96-55-51-89(129(4,5)6)72-112(96)137(111(95)71-88)94-77-105(135-122(78-94)140-110-62-64-120-126(100-42-29-31-45-118(100)142-120)124(110)98-57-53-91(74-114(98)140)131(10,11)12)85-49-60-108-103(70-85)133-102-69-84(104-43-32-46-121(134-104)139-109-61-63-119-125(99-41-28-30-44-117(99)141-119)123(109)97-56-52-90(73-113(97)139)130(7,8)9)48-59-107(102)136(93-66-86(80-35-22-17-23-36-80)65-87(67-93)81-37-24-18-25-38-81)115-75-92(132(13,14)15)76-116(127(115)133)138(108)106-58-47-83(79-33-20-16-21-34-79)68-101(106)82-39-26-19-27-40-82/h16-78H,1-15H3/i17D,22D,23D,35D,36D
• InChIKey: FYHXJFGVUGRJOK-XFAFYEQCSA-N
• XLogP: 34.14
• TPSA: 73.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1840.21
LogP ≤ 5	34.14
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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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 170671413) is 17-tert-butyl-14-[6-[11-tert-butyl-18-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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 [2H]c1c([2H])c([2H])c(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5cccc(-n6c7cc(C(C)(C)C)ccc7c7c8c(ccc76)oc6ccccc68)n5)cc4B4c5cc(-c6cc(-n7c8cc(C(C)(C)C)ccc8c8ccc(C(C)(C)C)cc87)cc(-n7c8cc(C(C)(C)C)ccc8c8c9c(ccc87)oc7ccccc79)n6)ccc5N(c5ccc(-c6ccccc6)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)c2)c([2H])c1[2H].

What is the InChIKey of 17-tert-butyl-14-[6-[11-tert-butyl-18-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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 FYHXJFGVUGRJOK-XFAFYEQCSA-N. The full InChI is InChI=1S/C132H108BN7O2/c1-128(2,3)88-50-54-95-96-55-51-89(129(4,5)6)72-112(96)137(111(95)71-88)94-77-105(135-122(78-94)140-110-62-64-120-126(100-42-29-31-45-118(100)142-120)124(110)98-57-53-91(74-114(98)140)131(10,11)12)85-49-60-108-103(70-85)133-102-69-84(104-43-32-46-121(134-104)139-109-61-63-119-125(99-41-28-30-44-117(99)141-119)123(109)97-56-52-90(73-113(97)139)130(7,8)9)48-59-107(102)136(93-66-86(80-35-22-17-23-36-80)65-87(67-93)81-37-24-18-25-38-81)115-75-92(132(13,14)15)76-116(127(115)133)138(108)106-58-47-83(79-33-20-16-21-34-79)68-101(106)82-39-26-19-27-40-82/h16-78H,1-15H3/i17D,22D,23D,35D,36D.

What are the key properties of 17-tert-butyl-14-[6-[11-tert-butyl-18-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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 1840.21 g/mol, XLogP of 34.14, 11 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-[6-(17-tert-butyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]-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]-2-pyridinyl]-9-oxa-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 170671413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).