14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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

C124H135BN4 — CID 172503657

About 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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

14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 172503657) has the molecular formula C124H135BN4 and a molecular weight of 1714.42 g/mol. Its IUPAC name is 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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: 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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: 172503657
• Molecular Formula: C124H135BN4
• Molecular Weight: 1714.42 g/mol
• Exact Mass: 1713.22
• IUPAC Name: 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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([2H])c(-c2ccc3c(c2)N(c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2ccccc2C(C)(C)C)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C124H135BN4/c1-115(2,3)80-51-48-77(49-52-80)93-69-86(121(19,20)21)72-99(95-66-81(116(4,5)6)53-57-101(95)124(28,29)30)113(93)129-109-73-88(126-106-60-54-82(117(7,8)9)67-96(106)97-68-83(118(10,11)12)55-61-107(97)126)56-59-103(109)125-102-58-50-78(76-40-32-31-33-41-76)64-108(102)128(110-74-89(75-111(129)112(110)125)127-104-46-38-35-43-91(104)92-44-36-39-47-105(92)127)114-94(79-62-84(119(13,14)15)65-85(63-79)120(16,17)18)70-87(122(22,23)24)71-98(114)90-42-34-37-45-100(90)123(25,26)27/h31-75H,1-30H3/i31D,32D,33D,35D,36D,38D,39D,40D,41D,43D,44D,46D,47D,48D,49D,51D,52D,53D,57D,66D,69D,72D
• InChIKey: BXSCYIFYHQJNGL-NPKQFZQSSA-N
• XLogP: 33.27
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1714.42
LogP ≤ 5	33.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 172503657) is 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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([2H])c(-c2ccc3c(c2)N(c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2ccccc2C(C)(C)C)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c([2H])c1[2H].

What is the InChIKey of 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 BXSCYIFYHQJNGL-NPKQFZQSSA-N. The full InChI is InChI=1S/C124H135BN4/c1-115(2,3)80-51-48-77(49-52-80)93-69-86(121(19,20)21)72-99(95-66-81(116(4,5)6)53-57-101(95)124(28,29)30)113(93)129-109-73-88(126-106-60-54-82(117(7,8)9)67-96(106)97-68-83(118(10,11)12)55-61-107(97)126)56-59-103(109)125-102-58-50-78(76-40-32-31-33-41-76)64-108(102)128(110-74-89(75-111(129)112(110)125)127-104-46-38-35-43-91(104)92-44-36-39-47-105(92)127)114-94(79-62-84(119(13,14)15)65-85(63-79)120(16,17)18)70-87(122(22,23)24)71-98(114)90-42-34-37-45-100(90)123(25,26)27/h31-75H,1-30H3/i31D,32D,33D,35D,36D,38D,39D,40D,41D,43D,44D,46D,47D,48D,49D,51D,52D,53D,57D,66D,69D,72D.

What are the key properties of 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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?

14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 1714.42 g/mol, XLogP of 33.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 172503657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).