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

C137H137BN4 — CID 177103260

IUPAC8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)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
InChIInChI=1S/C137H137BN4/c1-131(2,3)82-89-38-34-50-104(66-89)110-70-93(86-135(13,14)15)71-111(105-51-35-39-90(67-105)83-132(4,5)6)129(110)141-124-80-108(139-120-62-54-100(96-42-26-22-27-43-96)76-114(120)115-77-101(55-63-121(115)139)97-44-28-23-29-45-97)58-60-118(124)138-119-61-59-109(140-122-64-56-102(98-46-30-24-31-47-98)78-116(122)117-79-103(57-65-123(117)140)99-48-32-25-33-49-99)81-125(119)142(127-75-95(88-137(19,20)21)74-126(141)128(127)138)130-112(106-52-36-40-91(68-106)84-133(7,8)9)72-94(87-136(16,17)18)73-113(130)107-53-37-41-92(69-107)85-134(10,11)12/h22-81H,82-88H2,1-21H3/i82D2,83D2,84D2,85D2,88D2
InChIKeySLUANEWKMYXTNK-JWSSDYFRSA-N
MW1860.50 g/mol
LogP36.42
Rot. Bonds19

About 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177103260) has the molecular formula C137H137BN4 and a molecular weight of 1860.50 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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 Name8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 CID177103260
Molecular FormulaC137H137BN4
Molecular Weight1860.50 g/mol
Exact Mass1859.16
IUPAC Name8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)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
InChIInChI=1S/C137H137BN4/c1-131(2,3)82-89-38-34-50-104(66-89)110-70-93(86-135(13,14)15)71-111(105-51-35-39-90(67-105)83-132(4,5)6)129(110)141-124-80-108(139-120-62-54-100(96-42-26-22-27-43-96)76-114(120)115-77-101(55-63-121(115)139)97-44-28-23-29-45-97)58-60-118(124)138-119-61-59-109(140-122-64-56-102(98-46-30-24-31-47-98)78-116(122)117-79-103(57-65-123(117)140)99-48-32-25-33-49-99)81-125(119)142(127-75-95(88-137(19,20)21)74-126(141)128(127)138)130-112(106-52-36-40-91(68-106)84-133(7,8)9)72-94(87-136(16,17)18)73-113(130)107-53-37-41-92(69-107)85-134(10,11)12/h22-81H,82-88H2,1-21H3/i82D2,83D2,84D2,85D2,88D2
InChIKeySLUANEWKMYXTNK-JWSSDYFRSA-N
XLogP36.42
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001860.50
LogP ≤ 536.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

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
5,17-bis[3,6-bis(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(1,1-dideuterio-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 177103007
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
5,17-bis[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-8,14-bis[4-(2,2-dimethylpropyl)-2,6-diphenylphenyl]-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 177103224
8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-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 177102989
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
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
5,17-di(carbazol-9-yl)-11-(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 177103241
8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(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 177103326
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177102966
8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-tert-butyl-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-9-yl]-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 177102778
11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-diphenyl-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 177103263

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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177103260) is 8,14-bis[2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 SLUANEWKMYXTNK-JWSSDYFRSA-N. The full InChI is InChI=1S/C137H137BN4/c1-131(2,3)82-89-38-34-50-104(66-89)110-70-93(86-135(13,14)15)71-111(105-51-35-39-90(67-105)83-132(4,5)6)129(110)141-124-80-108(139-120-62-54-100(96-42-26-22-27-43-96)76-114(120)115-77-101(55-63-121(115)139)97-44-28-23-29-45-97)58-60-118(124)138-119-61-59-109(140-122-64-56-102(98-46-30-24-31-47-98)78-116(122)117-79-103(57-65-123(117)140)99-48-32-25-33-49-99)81-125(119)142(127-75-95(88-137(19,20)21)74-126(141)128(127)138)130-112(106-52-36-40-91(68-106)84-133(7,8)9)72-94(87-136(16,17)18)73-113(130)107-53-37-41-92(69-107)85-134(10,11)12/h22-81H,82-88H2,1-21H3/i82D2,83D2,84D2,85D2,88D2.
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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 1860.50 g/mol, XLogP of 36.42, 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]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-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 177103260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).