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

C90H72BN3S2 — CID 176585949

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

11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 176585949) has the molecular formula C90H72BN3S2 and a molecular weight of 1275.56 g/mol. Its IUPAC name is 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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: 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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: 176585949
• Molecular Formula: C90H72BN3S2
• Molecular Weight: 1275.56 g/mol
• Exact Mass: 1274.56
• IUPAC Name: 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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(-c5cccc6c5sc5ccccc56)cccc24)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C90H72BN3S2/c1-88(2,3)60-40-46-76-71(50-60)72-51-61(89(4,5)6)41-47-77(72)92(76)63-42-44-74-80(54-63)93(75-45-39-58(55-24-13-10-14-25-55)48-70(75)57-28-17-12-18-29-57)81-52-62(90(7,8)9)53-82-84(81)91(74)73-43-38-59(56-26-15-11-16-27-56)49-79(73)94(82)78-36-23-35-69-68-34-22-33-67(86(68)96-87(69)78)66-32-21-31-65-64-30-19-20-37-83(64)95-85(65)66/h10-54H,1-9H3/i11D,15D,16D,26D,27D
• InChIKey: GHBIPMRLUVHREC-LDKRMGAMSA-N
• XLogP: 24.16
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.56
LogP ≤ 5	24.16
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 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 176585949) is 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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(-c5cccc6c5sc5ccccc56)cccc24)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 GHBIPMRLUVHREC-LDKRMGAMSA-N. The full InChI is InChI=1S/C90H72BN3S2/c1-88(2,3)60-40-46-76-71(50-60)72-51-61(89(4,5)6)41-47-77(72)92(76)63-42-44-74-80(54-63)93(75-45-39-58(55-24-13-10-14-25-55)48-70(75)57-28-17-12-18-29-57)81-52-62(90(7,8)9)53-82-84(81)91(74)73-43-38-59(56-26-15-11-16-27-56)49-79(73)94(82)78-36-23-35-69-68-34-22-33-67(86(68)96-87(69)78)66-32-21-31-65-64-30-19-20-37-83(64)95-85(65)66/h10-54H,1-9H3/i11D,15D,16D,26D,27D.

What are the key properties of 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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?

11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 1275.56 g/mol, XLogP of 24.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-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 176585949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).