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

C131H157BN4 — CID 177103330

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

5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 177103330) has the molecular formula C131H157BN4 and a molecular weight of 1808.60 g/mol. Its IUPAC name is 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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: 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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: 177103330
• Molecular Formula: C131H157BN4
• Molecular Weight: 1808.60 g/mol
• Exact Mass: 1807.31
• IUPAC Name: 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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(C(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(C(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/C131H157BN4/c1-121(2,3)74-83-38-34-42-92(58-83)100-68-96(130(28,29)30)69-101(93-43-35-39-84(59-93)75-122(4,5)6)119(100)135-114-72-98(133-110-54-46-87(78-125(13,14)15)62-104(110)105-63-88(47-55-111(105)133)79-126(16,17)18)50-52-108(114)132-109-53-51-99(134-112-56-48-89(80-127(19,20)21)64-106(112)107-65-90(49-57-113(107)134)81-128(22,23)24)73-115(109)136(117-67-91(82-129(25,26)27)66-116(135)118(117)132)120-102(94-44-36-40-85(60-94)76-123(7,8)9)70-97(131(31,32)33)71-103(120)95-45-37-41-86(61-95)77-124(10,11)12/h34-73H,74-82H2,1-33H3/i74D2,75D2,76D2,77D2,82D2
• InChIKey: MWEKXKCOHKELNM-KTUVKNBUSA-N
• XLogP: 35.52
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1808.60
LogP ≤ 5	35.52
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-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 177103330) is 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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(C(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(C(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 5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 MWEKXKCOHKELNM-KTUVKNBUSA-N. The full InChI is InChI=1S/C131H157BN4/c1-121(2,3)74-83-38-34-42-92(58-83)100-68-96(130(28,29)30)69-101(93-43-35-39-84(59-93)75-122(4,5)6)119(100)135-114-72-98(133-110-54-46-87(78-125(13,14)15)62-104(110)105-63-88(47-55-111(105)133)79-126(16,17)18)50-52-108(114)132-109-53-51-99(134-112-56-48-89(80-127(19,20)21)64-106(112)107-65-90(49-57-113(107)134)81-128(22,23)24)73-115(109)136(117-67-91(82-129(25,26)27)66-116(135)118(117)132)120-102(94-44-36-40-85(60-94)76-123(7,8)9)70-97(131(31,32)33)71-103(120)95-45-37-41-86(61-95)77-124(10,11)12/h34-73H,74-82H2,1-33H3/i74D2,75D2,76D2,77D2,82D2.

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

5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 1808.60 g/mol, XLogP of 35.52, 17 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-bis(2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-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 177103330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).