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

C113H121BN4 — CID 177103224

About 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

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 (PubChem CID 177103224) has the molecular formula C113H121BN4 and a molecular weight of 1548.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177103224
• Molecular Formula: C113H121BN4
• Molecular Weight: 1548.06 g/mol
• Exact Mass: 1546.98
• IUPAC Name: 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
• SMILES: [2H]C([2H])(c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(CC(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(CC(C)(C)C)cc5c5cc(CC(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(CC(C)(C)C)cc4c4cc(CC(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(CC(C)(C)C)cc1-c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C113H121BN4/c1-107(2,3)66-73-42-50-96-90(54-73)91-55-74(67-108(4,5)6)43-51-97(91)115(96)84-46-48-94-100(64-84)117(105-86(80-34-26-22-27-35-80)58-77(70-111(13,14)15)59-87(105)81-36-28-23-29-37-81)102-62-79(72-113(19,20)21)63-103-104(102)114(94)95-49-47-85(116-98-52-44-75(68-109(7,8)9)56-92(98)93-57-76(45-53-99(93)116)69-110(10,11)12)65-101(95)118(103)106-88(82-38-30-24-31-39-82)60-78(71-112(16,17)18)61-89(106)83-40-32-25-33-41-83/h22-65H,66-72H2,1-21H3/i72D2
• InChIKey: ZMRKPFGVPASVON-CRZIBBDTSA-N
• XLogP: 29.75
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1548.06
LogP ≤ 5	29.75
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]-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C([2H])(c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(CC(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccc(CC(C)(C)C)cc5c5cc(CC(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(CC(C)(C)C)cc4c4cc(CC(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(CC(C)(C)C)cc1-c1ccccc1)C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is ZMRKPFGVPASVON-CRZIBBDTSA-N. The full InChI is InChI=1S/C113H121BN4/c1-107(2,3)66-73-42-50-96-90(54-73)91-55-74(67-108(4,5)6)43-51-97(91)115(96)84-46-48-94-100(64-84)117(105-86(80-34-26-22-27-35-80)58-77(70-111(13,14)15)59-87(105)81-36-28-23-29-37-81)102-62-79(72-113(19,20)21)63-103-104(102)114(94)95-49-47-85(116-98-52-44-75(68-109(7,8)9)56-92(98)93-57-76(45-53-99(93)116)69-110(10,11)12)65-101(95)118(103)106-88(82-38-30-24-31-39-82)60-78(71-112(16,17)18)61-89(106)83-40-32-25-33-41-83/h22-65H,66-72H2,1-21H3/i72D2.

What are the key properties of 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?

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 has a molecular weight of 1548.06 g/mol, XLogP of 29.75, 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-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 is sourced from PubChem (CID 177103224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).