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

C129H153BN4 — CID 177102860

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

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 177102860) has the molecular formula C129H153BN4 and a molecular weight of 1776.52 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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: 177102860
• Molecular Formula: C129H153BN4
• Molecular Weight: 1776.52 g/mol
• Exact Mass: 1775.26
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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])(c1cc2c3c(c1)N(c1cc(-c4cccc(CC(C)(C)C)c4)c(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1cc(-c2cccc(CC(C)(C)C)c2)c(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C129H153BN4/c1-119(2,3)74-81-38-34-42-86(58-81)98-72-112(100(64-90(98)79-124(16,17)18)88-44-36-40-83(60-88)76-121(7,8)9)133-114-70-96(131-108-54-46-92(126(22,23)24)66-102(108)103-67-93(127(25,26)27)47-55-109(103)131)50-52-106(114)130-107-53-51-97(132-110-56-48-94(128(28,29)30)68-104(110)105-69-95(129(31,32)33)49-57-111(105)132)71-115(107)134(117-63-85(78-123(13,14)15)62-116(133)118(117)130)113-73-99(87-43-35-39-82(59-87)75-120(4,5)6)91(80-125(19,20)21)65-101(113)89-45-37-41-84(61-89)77-122(10,11)12/h34-73H,74-80H2,1-33H3/i78D2,79D2,80D2
• InChIKey: VVFQMGCCOVTHHJ-BJZQSEBNSA-N
• XLogP: 34.94
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1776.52
LogP ≤ 5	34.94
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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 177102860) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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])(c1cc2c3c(c1)N(c1cc(-c4cccc(CC(C)(C)C)c4)c(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1cc(-c2cccc(CC(C)(C)C)c2)c(C([2H])([2H])C(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)C(C)(C)C.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 VVFQMGCCOVTHHJ-BJZQSEBNSA-N. The full InChI is InChI=1S/C129H153BN4/c1-119(2,3)74-81-38-34-42-86(58-81)98-72-112(100(64-90(98)79-124(16,17)18)88-44-36-40-83(60-88)76-121(7,8)9)133-114-70-96(131-108-54-46-92(126(22,23)24)66-102(108)103-67-93(127(25,26)27)47-55-109(103)131)50-52-106(114)130-107-53-51-97(132-110-56-48-94(128(28,29)30)68-104(110)105-69-95(129(31,32)33)49-57-111(105)132)71-115(107)134(117-63-85(78-123(13,14)15)62-116(133)118(117)130)113-73-99(87-43-35-39-82(59-87)75-120(4,5)6)91(80-125(19,20)21)65-101(113)89-45-37-41-84(61-89)77-122(10,11)12/h34-73H,74-80H2,1-33H3/i78D2,79D2,80D2.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 1776.52 g/mol, XLogP of 34.94, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 177102860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).