18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene

C91H53BN2O2S — CID 176599841

About 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene

18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176599841) has the molecular formula C91H53BN2O2S and a molecular weight of 1257.36 g/mol. Its IUPAC name is 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176599841
• Molecular Formula: C91H53BN2O2S
• Molecular Weight: 1257.36 g/mol
• Exact Mass: 1256.44
• IUPAC Name: 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc4oc5ccccc5c4c3)cc3c1B2c1ccc2oc4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)cc4c2c1S3
• InChI: InChI=1S/C91H53BN2O2S/c1-3-20-54(21-4-1)61-30-19-31-62(55-22-5-2-6-23-55)89(61)94-80-53-60(93-78-35-16-10-27-66(78)67-28-11-17-36-79(67)93)41-43-76(80)92-77-44-47-85-87(90(77)97-86-52-59(51-81(94)88(86)92)58-40-45-83-70(49-58)68-29-12-18-37-82(68)95-83)71-50-57(39-46-84(71)96-85)56-38-42-75-69(48-56)65-26-9-15-34-74(65)91(75)72-32-13-7-24-63(72)64-25-8-14-33-73(64)91/h1-53H/i10D,11D,16D,17D,27D,28D,35D,36D
• InChIKey: MKYKHMOSOGUJGL-NLZPFEGESA-N
• XLogP: 22.36
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1257.36
LogP ≤ 5	22.36
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 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene (CID 176599841) is 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc4oc5ccccc5c4c3)cc3c1B2c1ccc2oc4ccc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)cc4c2c1S3.

What is the InChIKey of 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is MKYKHMOSOGUJGL-NLZPFEGESA-N. The full InChI is InChI=1S/C91H53BN2O2S/c1-3-20-54(21-4-1)61-30-19-31-62(55-22-5-2-6-23-55)89(61)94-80-53-60(93-78-35-16-10-27-66(78)67-28-11-17-36-79(67)93)41-43-76(80)92-77-44-47-85-87(90(77)97-86-52-59(51-81(94)88(86)92)58-40-45-83-70(49-58)68-29-12-18-37-82(68)95-83)71-50-57(39-46-84(71)96-85)56-38-42-75-69(48-56)65-26-9-15-34-74(65)91(75)72-32-13-7-24-63(72)64-25-8-14-33-73(64)91/h1-53H/i10D,11D,16D,17D,27D,28D,35D,36D.

What are the key properties of 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1257.36 g/mol, XLogP of 22.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-2-yl-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10-(9,9'-spirobi[fluorene]-3-yl)-6-oxa-15-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7(12),8,10,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176599841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).