8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C119H121BN6 — CID 176620972

About 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176620972) has the molecular formula C119H121BN6 and a molecular weight of 1646.13 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176620972
• Molecular Formula: C119H121BN6
• Molecular Weight: 1646.13 g/mol
• Exact Mass: 1644.97
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C119H121BN6/c1-112(2,3)83-52-56-100-95(66-83)96-67-84(113(4,5)6)53-57-101(96)124(100)91-72-104-106-105(73-91)126(108-94(76-44-34-27-35-45-76)70-90(119(22,23)24)71-97(108)111-122-109(77-46-36-28-37-47-77)121-110(123-111)78-48-38-29-39-49-78)103-63-80(82-60-87(116(13,14)15)65-88(61-82)117(16,17)18)51-55-99(103)120(106)98-54-50-79(81-58-85(114(7,8)9)64-86(59-81)115(10,11)12)62-102(98)125(104)107-92(74-40-30-25-31-41-74)68-89(118(19,20)21)69-93(107)75-42-32-26-33-43-75/h25-73H,1-24H3
• InChIKey: FWHHZEQVCOOQHQ-UHFFFAOYSA-N
• XLogP: 30.77
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1646.13
LogP ≤ 5	30.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176620972) is 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is FWHHZEQVCOOQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H121BN6/c1-112(2,3)83-52-56-100-95(66-83)96-67-84(113(4,5)6)53-57-101(96)124(100)91-72-104-106-105(73-91)126(108-94(76-44-34-27-35-45-76)70-90(119(22,23)24)71-97(108)111-122-109(77-46-36-28-37-47-77)121-110(123-111)78-48-38-29-39-49-78)103-63-80(82-60-87(116(13,14)15)65-88(61-82)117(16,17)18)51-55-99(103)120(106)98-54-50-79(81-58-85(114(7,8)9)64-86(59-81)115(10,11)12)62-102(98)125(104)107-92(74-40-30-25-31-41-74)68-89(118(19,20)21)69-93(107)75-42-32-26-33-43-75/h25-73H,1-24H3.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1646.13 g/mol, XLogP of 30.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176620972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).