8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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

C110H95BN4S2 — CID 176585943

About 8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 176585943) has the molecular formula C110H95BN4S2 and a molecular weight of 1552.97 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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: 176585943
• Molecular Formula: C110H95BN4S2
• Molecular Weight: 1552.97 g/mol
• Exact Mass: 1551.74
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cccc4c2sc2c(-c5ccc6c(c5)sc5ccccc56)cccc24)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C110H95BN4S2/c1-106(2,3)71-43-51-91-85(57-71)86-58-72(107(4,5)6)44-52-92(86)112(91)76-47-50-90-97(63-76)115(103-83(67-31-21-17-22-32-67)61-75(110(13,14)15)62-84(103)68-33-23-18-24-34-68)99-65-77(113-93-53-45-73(108(7,8)9)59-87(93)88-60-74(109(10,11)12)46-54-94(88)113)64-98-102(99)111(90)89-49-42-69(66-29-19-16-20-30-66)55-96(89)114(98)95-39-28-38-82-81-37-27-36-78(104(81)117-105(82)95)70-41-48-80-79-35-25-26-40-100(79)116-101(80)56-70/h16-65H,1-15H3/i16D,19D,20D,29D,30D
• InChIKey: ALCWYGSCTXEURL-IEMRWTOSSA-N
• XLogP: 29.85
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1552.97
LogP ≤ 5	29.85
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-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 176585943) is 8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cccc4c2sc2c(-c5ccc6c(c5)sc5ccccc56)cccc24)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 ALCWYGSCTXEURL-IEMRWTOSSA-N. The full InChI is InChI=1S/C110H95BN4S2/c1-106(2,3)71-43-51-91-85(57-71)86-58-72(107(4,5)6)44-52-92(86)112(91)76-47-50-90-97(63-76)115(103-83(67-31-21-17-22-32-67)61-75(110(13,14)15)62-84(103)68-33-23-18-24-34-68)99-65-77(113-93-53-45-73(108(7,8)9)59-87(93)88-60-74(109(10,11)12)46-54-94(88)113)64-98-102(99)111(90)89-49-42-69(66-29-19-16-20-30-66)55-96(89)114(98)95-39-28-38-82-81-37-27-36-78(104(81)117-105(82)95)70-41-48-80-79-35-25-26-40-100(79)116-101(80)56-70/h16-65H,1-15H3/i16D,19D,20D,29D,30D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-(4-tert-butyl-2,6-diphenylphenyl)-14-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 1552.97 g/mol, XLogP of 29.85, 8 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-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 176585943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).