8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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

C128H161BN2 — CID 172504046

About 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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

8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 172504046) has the molecular formula C128H161BN2 and a molecular weight of 1756.63 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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: 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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: 172504046
• Molecular Formula: C128H161BN2
• Molecular Weight: 1756.63 g/mol
• Exact Mass: 1755.39
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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: [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(C(C)(C)C)c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c2[2H])c1N1c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2B2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3N(c3c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c3-c3c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c3[2H])c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1c32
• InChI: InChI=1S/C128H161BN2/c1-115(2,3)88-49-43-78(44-50-88)102-74-100(127(37,38)39)76-104(86-61-96(123(25,26)27)72-97(62-86)124(28,29)30)113(102)130-108-65-80(82-55-90(117(7,8)9)69-91(56-82)118(10,11)12)47-53-106(108)129-107-54-48-81(83-57-92(119(13,14)15)70-93(58-83)120(16,17)18)66-109(107)131(111-68-85(67-110(130)112(111)129)84-59-94(121(19,20)21)71-95(60-84)122(22,23)24)114-103(79-45-51-89(52-46-79)116(4,5)6)75-101(128(40,41)42)77-105(114)87-63-98(125(31,32)33)73-99(64-87)126(34,35)36/h43-77H,1-42H3/i43D,44D,45D,46D,49D,50D,51D,52D,61D,62D,63D,64D,72D,73D,74D,75D,76D,77D
• InChIKey: DTXLFZINXAXVDH-UFDBZGAZSA-N
• XLogP: 35.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1756.63
LogP ≤ 5	35.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 172504046) is 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(C(C)(C)C)c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c2[2H])c1N1c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2B2c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3N(c3c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c3-c3c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c3[2H])c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1c32.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 DTXLFZINXAXVDH-UFDBZGAZSA-N. The full InChI is InChI=1S/C128H161BN2/c1-115(2,3)88-49-43-78(44-50-88)102-74-100(127(37,38)39)76-104(86-61-96(123(25,26)27)72-97(62-86)124(28,29)30)113(102)130-108-65-80(82-55-90(117(7,8)9)69-91(56-82)118(10,11)12)47-53-106(108)129-107-54-48-81(83-57-92(119(13,14)15)70-93(58-83)120(16,17)18)66-109(107)131(111-68-85(67-110(130)112(111)129)84-59-94(121(19,20)21)71-95(60-84)122(22,23)24)114-103(79-45-51-89(52-46-79)116(4,5)6)75-101(128(40,41)42)77-105(114)87-63-98(125(31,32)33)73-99(64-87)126(34,35)36/h43-77H,1-42H3/i43D,44D,45D,46D,49D,50D,51D,52D,61D,62D,63D,64D,72D,73D,74D,75D,76D,77D.

What are the key properties of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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?

8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 1756.63 g/mol, XLogP of 35.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-5,11,17-tris(3,5-ditert-butylphenyl)-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 172504046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).