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

C132H159BN4 — CID 177103122

About 5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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 177103122) has the molecular formula C132H159BN4 and a molecular weight of 1828.66 g/mol. Its IUPAC name is 5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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: 177103122
• Molecular Formula: C132H159BN4
• Molecular Weight: 1828.66 g/mol
• Exact Mass: 1827.37
• IUPAC Name: 5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(C([2H])([2H])C(C)(C)C)cc5c5cc(C([2H])([2H])C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C([2H])([2H])C(C)(C)C)cc6c6cc(C([2H])([2H])C(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(C)(C)C)cc2c43)c1)C(C)(C)C
• InChI: InChI=1S/C132H159BN4/c1-122(2,3)74-84-38-34-42-94(58-84)101-66-92(82-130(25,26)27)67-102(95-43-35-39-85(59-95)75-123(4,5)6)120(101)136-115-72-99(134-111-54-46-88(78-126(13,14)15)62-105(111)106-63-89(47-55-112(106)134)79-127(16,17)18)50-52-109(115)133-110-53-51-100(135-113-56-48-90(80-128(19,20)21)64-107(113)108-65-91(49-57-114(108)135)81-129(22,23)24)73-116(110)137(118-71-98(132(31,32)33)70-117(136)119(118)133)121-103(96-44-36-40-86(60-96)76-124(7,8)9)68-93(83-131(28,29)30)69-104(121)97-45-37-41-87(61-97)77-125(10,11)12/h34-73H,74-83H2,1-33H3/i74D2,75D2,76D2,77D2,78D2,79D2,80D2,81D2
• InChIKey: LPCWZXSFJXRJCV-WKOJLBIHSA-N
• XLogP: 35.81
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1828.66
LogP ≤ 5	35.81
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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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 177103122) is 5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(C([2H])([2H])C(C)(C)C)cc5c5cc(C([2H])([2H])C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C([2H])([2H])C(C)(C)C)cc6c6cc(C([2H])([2H])C(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(C)(C)C)cc2c43)c1)C(C)(C)C.

What is the InChIKey of 5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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 LPCWZXSFJXRJCV-WKOJLBIHSA-N. The full InChI is InChI=1S/C132H159BN4/c1-122(2,3)74-84-38-34-42-94(58-84)101-66-92(82-130(25,26)27)67-102(95-43-35-39-85(59-95)75-123(4,5)6)120(101)136-115-72-99(134-111-54-46-88(78-126(13,14)15)62-105(111)106-63-89(47-55-112(106)134)79-127(16,17)18)50-52-109(115)133-110-53-51-100(135-113-56-48-90(80-128(19,20)21)64-107(113)108-65-91(49-57-114(108)135)81-129(22,23)24)73-116(110)137(118-71-98(132(31,32)33)70-117(136)119(118)133)121-103(96-44-36-40-86(60-96)76-124(7,8)9)68-93(83-131(28,29)30)69-104(121)97-45-37-41-87(61-97)77-125(10,11)12/h34-73H,74-83H2,1-33H3/i74D2,75D2,76D2,77D2,78D2,79D2,80D2,81D2.

What are the key properties of 5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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 1828.66 g/mol, XLogP of 35.81, 18 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(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-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 177103122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).