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

C126H148BN3 — CID 172503940

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

8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 172503940) has the molecular formula C126H148BN3 and a molecular weight of 1738.54 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-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 172503940
• Molecular Formula: C126H148BN3
• Molecular Weight: 1738.54 g/mol
• Exact Mass: 1737.32
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)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([2H])c(C(C)(C)C)c([2H])c2C(C)(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C126H148BN3/c1-115(2,3)83-47-42-78(43-48-83)96-70-91(123(25,26)27)72-100(94-56-51-87(119(13,14)15)74-102(94)125(31,32)33)113(96)129-108-64-80(77-40-38-37-39-41-77)46-58-104(108)127-105-59-55-93(128-106-60-53-85(117(7,8)9)68-98(106)99-69-86(118(10,11)12)54-61-107(99)128)76-109(105)130(111-66-82(65-110(129)112(111)127)81-62-89(121(19,20)21)67-90(63-81)122(22,23)24)114-97(79-44-49-84(50-45-79)116(4,5)6)71-92(124(28,29)30)73-101(114)95-57-52-88(120(16,17)18)75-103(95)126(34,35)36/h37-76H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,47D,48D,49D,50D,51D,52D,56D,57D,70D,71D,72D,73D,74D,75D
• InChIKey: BLDNZUHFZVQRTH-FJWXTLACSA-N
• XLogP: 34.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1738.54
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 172503940) is 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)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([2H])c(C(C)(C)C)c([2H])c2C(C)(C)C)c([2H])c1[2H].

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 BLDNZUHFZVQRTH-FJWXTLACSA-N. The full InChI is InChI=1S/C126H148BN3/c1-115(2,3)83-47-42-78(43-48-83)96-70-91(123(25,26)27)72-100(94-56-51-87(119(13,14)15)74-102(94)125(31,32)33)113(96)129-108-64-80(77-40-38-37-39-41-77)46-58-104(108)127-105-59-55-93(128-106-60-53-85(117(7,8)9)68-98(106)99-69-86(118(10,11)12)54-61-107(99)128)76-109(105)130(111-66-82(65-110(129)112(111)127)81-62-89(121(19,20)21)67-90(63-81)122(22,23)24)114-97(79-44-49-84(50-45-79)116(4,5)6)71-92(124(28,29)30)73-101(114)95-57-52-88(120(16,17)18)75-103(95)126(34,35)36/h37-76H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,47D,48D,49D,50D,51D,52D,56D,57D,70D,71D,72D,73D,74D,75D.

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-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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?

8,14-bis[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 1738.54 g/mol, XLogP of 34.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 172503940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).