8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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

C118H97BN4S — CID 171399662

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 171399662) has the molecular formula C118H97BN4S and a molecular weight of 1613.98 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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: 171399662
• Molecular Formula: C118H97BN4S
• Molecular Weight: 1613.98 g/mol
• Exact Mass: 1612.75
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3B3c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(-c5ccc6sc7ccccc7c6c5)cc2c43)cc1
• InChI: InChI=1S/C118H97BN4S/c1-115(2,3)82-58-47-74(48-59-82)90-38-25-39-91(75-49-60-83(61-50-75)116(4,5)6)113(90)122-102-66-55-79(88-36-27-44-104-110(88)95-34-19-22-42-100(95)120(104)86-29-15-13-16-30-86)70-98(102)119-99-71-80(89-37-28-45-105-111(89)96-35-20-23-43-101(96)121(105)87-31-17-14-18-32-87)56-67-103(99)123(107-73-81(72-106(122)112(107)119)78-57-68-109-97(69-78)94-33-21-24-46-108(94)124-109)114-92(76-51-62-84(63-52-76)117(7,8)9)40-26-41-93(114)77-53-64-85(65-54-77)118(10,11)12/h13-73H,1-12H3
• InChIKey: KLBNYOWKPXJZOO-UHFFFAOYSA-N
• XLogP: 31.19
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1613.98
LogP ≤ 5	31.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 171399662) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3B3c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc4N(c4c(-c5ccc(C(C)(C)C)cc5)cccc4-c4ccc(C(C)(C)C)cc4)c4cc(-c5ccc6sc7ccccc7c6c5)cc2c43)cc1.

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 KLBNYOWKPXJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H97BN4S/c1-115(2,3)82-58-47-74(48-59-82)90-38-25-39-91(75-49-60-83(61-50-75)116(4,5)6)113(90)122-102-66-55-79(88-36-27-44-104-110(88)95-34-19-22-42-100(95)120(104)86-29-15-13-16-30-86)70-98(102)119-99-71-80(89-37-28-45-105-111(89)96-35-20-23-43-101(96)121(105)87-31-17-14-18-32-87)56-67-103(99)123(107-73-81(72-106(122)112(107)119)78-57-68-109-97(69-78)94-33-21-24-46-108(94)124-109)114-92(76-51-62-84(63-52-76)117(7,8)9)40-26-41-93(114)77-53-64-85(65-54-77)118(10,11)12/h13-73H,1-12H3.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 1613.98 g/mol, XLogP of 31.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-dibenzothiophen-2-yl-4,18-bis(9-phenylcarbazol-4-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 171399662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).