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

C113H121BN4 — CID 177103241

About 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

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 (PubChem CID 177103241) has the molecular formula C113H121BN4 and a molecular weight of 1546.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177103241
• Molecular Formula: C113H121BN4
• Molecular Weight: 1546.05 g/mol
• Exact Mass: 1544.97
• IUPAC Name: 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
• SMILES: CC(C)(C)Cc1cccc(-c2cc(CC(C)(C)C)cc(-c3cccc(CC(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5cccc(CC(C)(C)C)c5)cc(CC(C)(C)C)cc4-c4cccc(CC(C)(C)C)c4)c4cc(CC(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C113H121BN4/c1-107(2,3)66-73-34-30-38-80(54-73)90-58-77(70-111(13,14)15)59-91(81-39-31-35-74(55-81)67-108(4,5)6)105(90)117-100-64-84(115-96-46-26-22-42-86(96)87-43-23-27-47-97(87)115)50-52-94(100)114-95-53-51-85(116-98-48-28-24-44-88(98)89-45-25-29-49-99(89)116)65-101(95)118(103-63-79(72-113(19,20)21)62-102(117)104(103)114)106-92(82-40-32-36-75(56-82)68-109(7,8)9)60-78(71-112(16,17)18)61-93(106)83-41-33-37-76(57-83)69-110(10,11)12/h22-65H,66-72H2,1-21H3
• InChIKey: XHYOIFVTMYFHHM-UHFFFAOYSA-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	1546.05
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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)Cc1cccc(-c2cc(CC(C)(C)C)cc(-c3cccc(CC(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5cccc(CC(C)(C)C)c5)cc(CC(C)(C)C)cc4-c4cccc(CC(C)(C)C)c4)c4cc(CC(C)(C)C)cc2c43)c1.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 has a molecular weight of 1546.05 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-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 is sourced from PubChem (CID 177103241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).