8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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

C133H161BN4 — CID 177103353

About 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177103353) has the molecular formula C133H161BN4 and a molecular weight of 1836.65 g/mol. Its IUPAC name is 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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: 177103353
• Molecular Formula: C133H161BN4
• Molecular Weight: 1836.65 g/mol
• Exact Mass: 1835.34
• IUPAC Name: 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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]C([2H])(c1cccc(-c2cc(CC(C)(C)C)cc(-c3cccc(C([2H])([2H])C(C)(C)C)c3)c2N2c3cc(-n4c5ccc(CC(C)(C)C)cc5c5cc(CC(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(CC(C)(C)C)cc6c6cc(CC(C)(C)C)ccc65)cc4N(c4c(-c5cccc(C([2H])([2H])C(C)(C)C)c5)cc(CC(C)(C)C)cc4-c4cccc(C([2H])([2H])C(C)(C)C)c4)c4cc(C([2H])([2H])C(C)(C)C)cc2c43)c1)C(C)(C)C
• InChI: InChI=1S/C133H161BN4/c1-123(2,3)74-85-38-34-42-96(58-85)102-66-93(82-131(25,26)27)67-103(97-43-35-39-86(59-97)75-124(4,5)6)121(102)137-116-72-100(135-112-54-46-89(78-127(13,14)15)62-106(112)107-63-90(47-55-113(107)135)79-128(16,17)18)50-52-110(116)134-111-53-51-101(136-114-56-48-91(80-129(19,20)21)64-108(114)109-65-92(49-57-115(109)136)81-130(22,23)24)73-117(111)138(119-71-95(84-133(31,32)33)70-118(137)120(119)134)122-104(98-44-36-40-87(60-98)76-125(7,8)9)68-94(83-132(28,29)30)69-105(122)99-45-37-41-88(61-99)77-126(10,11)12/h34-73H,74-84H2,1-33H3/i74D2,75D2,76D2,77D2,84D2
• InChIKey: PDLXZHCGFBFHHK-CTPVIKICSA-N
• XLogP: 36.11
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1836.65
LogP ≤ 5	36.11
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 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177103353) is 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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]C([2H])(c1cccc(-c2cc(CC(C)(C)C)cc(-c3cccc(C([2H])([2H])C(C)(C)C)c3)c2N2c3cc(-n4c5ccc(CC(C)(C)C)cc5c5cc(CC(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(CC(C)(C)C)cc6c6cc(CC(C)(C)C)ccc65)cc4N(c4c(-c5cccc(C([2H])([2H])C(C)(C)C)c5)cc(CC(C)(C)C)cc4-c4cccc(C([2H])([2H])C(C)(C)C)c4)c4cc(C([2H])([2H])C(C)(C)C)cc2c43)c1)C(C)(C)C.

What is the InChIKey of 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 PDLXZHCGFBFHHK-CTPVIKICSA-N. The full InChI is InChI=1S/C133H161BN4/c1-123(2,3)74-85-38-34-42-96(58-85)102-66-93(82-131(25,26)27)67-103(97-43-35-39-86(59-97)75-124(4,5)6)121(102)137-116-72-100(135-112-54-46-89(78-127(13,14)15)62-106(112)107-63-90(47-55-113(107)135)79-128(16,17)18)50-52-110(116)134-111-53-51-101(136-114-56-48-91(80-129(19,20)21)64-108(114)109-65-92(49-57-115(109)136)81-130(22,23)24)73-117(111)138(119-71-95(84-133(31,32)33)70-118(137)120(119)134)122-104(98-44-36-40-87(60-98)76-125(7,8)9)68-94(83-132(28,29)30)69-105(122)99-45-37-41-88(61-99)77-126(10,11)12/h34-73H,74-84H2,1-33H3/i74D2,75D2,76D2,77D2,84D2.

What are the key properties of 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 1836.65 g/mol, XLogP of 36.11, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177103353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).