5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-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 177103119

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-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-(2,2-dimethylpropyl)-2,6-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 177103119) has the molecular formula C129H153BN4 and a molecular weight of 1772.50 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-(2,2-dimethylpropyl)-2,6-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-(2,2-dimethylpropyl)-2,6-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: 177103119
• Molecular Formula: C129H153BN4
• Molecular Weight: 1772.50 g/mol
• Exact Mass: 1771.23
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-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(c1c(-c4cccc(CC(C)(C)C)c4)cc(CC(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)cc1N2c1c(-c2cccc(CC(C)(C)C)c2)cc(CC(C)(C)C)cc1-c1cccc(CC(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C129H153BN4/c1-119(2,3)74-81-38-34-42-88(58-81)98-62-85(78-123(13,14)15)63-99(89-43-35-39-82(59-89)75-120(4,5)6)117(98)133-112-72-96(131-108-54-46-92(126(22,23)24)68-102(108)103-69-93(127(25,26)27)47-55-109(103)131)50-52-106(112)130-107-53-51-97(132-110-56-48-94(128(28,29)30)70-104(110)105-71-95(129(31,32)33)49-57-111(105)132)73-113(107)134(115-67-87(80-125(19,20)21)66-114(133)116(115)130)118-100(90-44-36-40-83(60-90)76-121(7,8)9)64-86(79-124(16,17)18)65-101(118)91-45-37-41-84(61-91)77-122(10,11)12/h34-73H,74-80H2,1-33H3/i80D2
• InChIKey: XADLKNQGWHQHCP-QSLSZOFASA-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	1772.50
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-(2,2-dimethylpropyl)-2,6-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-(2,2-dimethylpropyl)-2,6-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 177103119) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-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-(2,2-dimethylpropyl)-2,6-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-(2,2-dimethylpropyl)-2,6-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(c1c(-c4cccc(CC(C)(C)C)c4)cc(CC(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)cc1N2c1c(-c2cccc(CC(C)(C)C)c2)cc(CC(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-(2,2-dimethylpropyl)-2,6-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 XADLKNQGWHQHCP-QSLSZOFASA-N. The full InChI is InChI=1S/C129H153BN4/c1-119(2,3)74-81-38-34-42-88(58-81)98-62-85(78-123(13,14)15)63-99(89-43-35-39-82(59-89)75-120(4,5)6)117(98)133-112-72-96(131-108-54-46-92(126(22,23)24)68-102(108)103-69-93(127(25,26)27)47-55-109(103)131)50-52-106(112)130-107-53-51-97(132-110-56-48-94(128(28,29)30)70-104(110)105-71-95(129(31,32)33)49-57-111(105)132)73-113(107)134(115-67-87(80-125(19,20)21)66-114(133)116(115)130)118-100(90-44-36-40-83(60-90)76-121(7,8)9)64-86(79-124(16,17)18)65-101(118)91-45-37-41-84(61-91)77-122(10,11)12/h34-73H,74-80H2,1-33H3/i80D2.

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-(2,2-dimethylpropyl)-2,6-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-(2,2-dimethylpropyl)-2,6-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 1772.50 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-(2,2-dimethylpropyl)-2,6-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 177103119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).