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

C136H135BN4 — CID 177103085

About 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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

11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 177103085) has the molecular formula C136H135BN4 and a molecular weight of 1840.44 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 Name: 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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: 177103085
• Molecular Formula: C136H135BN4
• Molecular Weight: 1840.44 g/mol
• Exact Mass: 1839.10
• IUPAC Name: 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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])(c1cc(-c2cccc(CC(C)(C)C)c2)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4N(c4cc(-c5cccc(CC(C)(C)C)c5)c(C([2H])([2H])C(C)(C)C)cc4-c4cccc(CC(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc1-c1cccc(CC(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C136H135BN4/c1-130(2,3)82-88-38-34-50-100(66-88)109-80-123(111(74-104(109)86-134(13,14)15)102-52-36-40-90(68-102)84-132(7,8)9)140-125-78-107(138-119-62-54-96(92-42-26-22-27-43-92)70-113(119)114-71-97(55-63-120(114)138)93-44-28-23-29-45-93)58-60-117(125)137-118-61-59-108(139-121-64-56-98(94-46-30-24-31-47-94)72-115(121)116-73-99(57-65-122(116)139)95-48-32-25-33-49-95)79-126(118)141(128-77-106(136(19,20)21)76-127(140)129(128)137)124-81-110(101-51-35-39-89(67-101)83-131(4,5)6)105(87-135(16,17)18)75-112(124)103-53-37-41-91(69-103)85-133(10,11)12/h22-81H,82-87H2,1-21H3/i86D2,87D2
• InChIKey: NYSFTNYCIHHEHS-CXMBGUDWSA-N
• XLogP: 36.13
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1840.44
LogP ≤ 5	36.13
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 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 177103085) is 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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])(c1cc(-c2cccc(CC(C)(C)C)c2)c(N2c3cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc3B3c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4N(c4cc(-c5cccc(CC(C)(C)C)c5)c(C([2H])([2H])C(C)(C)C)cc4-c4cccc(CC(C)(C)C)c4)c4cc(C(C)(C)C)cc2c43)cc1-c1cccc(CC(C)(C)C)c1)C(C)(C)C.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 NYSFTNYCIHHEHS-CXMBGUDWSA-N. The full InChI is InChI=1S/C136H135BN4/c1-130(2,3)82-88-38-34-50-100(66-88)109-80-123(111(74-104(109)86-134(13,14)15)102-52-36-40-90(68-102)84-132(7,8)9)140-125-78-107(138-119-62-54-96(92-42-26-22-27-43-92)70-113(119)114-71-97(55-63-120(114)138)93-44-28-23-29-45-93)58-60-117(125)137-118-61-59-108(139-121-64-56-98(94-46-30-24-31-47-94)72-115(121)116-73-99(57-65-122(116)139)95-48-32-25-33-49-95)79-126(118)141(128-77-106(136(19,20)21)76-127(140)129(128)137)124-81-110(101-51-35-39-89(67-101)83-131(4,5)6)105(87-135(16,17)18)75-112(124)103-53-37-41-91(69-103)85-133(10,11)12/h22-81H,82-87H2,1-21H3/i86D2,87D2.

What are the key properties of 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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?

11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 1840.44 g/mol, XLogP of 36.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,5-bis[3-(2,2-dimethylpropyl)phenyl]phenyl]-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 177103085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).