21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C78H47BN2O2S — CID 176599895

About 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176599895) has the molecular formula C78H47BN2O2S and a molecular weight of 1095.17 g/mol. Its IUPAC name is 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176599895
• Molecular Formula: C78H47BN2O2S
• Molecular Weight: 1095.17 g/mol
• Exact Mass: 1094.40
• IUPAC Name: 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccc(-c5ccccc5)cc4)cccc1-c1ccc(-c4ccccc4)cc1)c1ccc(-c4cccc5oc6ccccc6c45)cc1B3c1ccc3oc4ccccc4c3c1S2
• InChI: InChI=1S/C78H47BN2O2S/c1-3-17-48(18-4-1)50-33-37-52(38-34-50)57-26-15-27-58(53-39-35-51(36-40-53)49-19-5-2-6-20-49)77(57)81-67-43-41-54(56-25-16-32-71-74(56)61-23-9-13-30-69(61)82-71)45-64(67)79-63-42-44-72-75(62-24-10-14-31-70(62)83-72)78(63)84-73-47-55(46-68(81)76(73)79)80-65-28-11-7-21-59(65)60-22-8-12-29-66(60)80/h1-47H/i7D,8D,11D,12D,21D,22D,28D,29D
• InChIKey: NAAFXMAORQWNRO-AMCPBWAVSA-N
• XLogP: 19.68
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.17
LogP ≤ 5	19.68
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 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 176599895) is 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccc(-c5ccccc5)cc4)cccc1-c1ccc(-c4ccccc4)cc1)c1ccc(-c4cccc5oc6ccccc6c45)cc1B3c1ccc3oc4ccccc4c3c1S2.

What is the InChIKey of 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is NAAFXMAORQWNRO-AMCPBWAVSA-N. The full InChI is InChI=1S/C78H47BN2O2S/c1-3-17-48(18-4-1)50-33-37-52(38-34-50)57-26-15-27-58(53-39-35-51(36-40-53)49-19-5-2-6-20-49)77(57)81-67-43-41-54(56-25-16-32-71-74(56)61-23-9-13-30-69(61)82-71)45-64(67)79-63-42-44-72-75(62-24-10-14-31-70(62)83-72)78(63)84-73-47-55(46-68(81)76(73)79)80-65-28-11-7-21-59(65)60-22-8-12-29-66(60)80/h1-47H/i7D,8D,11D,12D,21D,22D,28D,29D.

What are the key properties of 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1095.17 g/mol, XLogP of 19.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2,6-bis(4-phenylphenyl)phenyl]-25-dibenzofuran-1-yl-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176599895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).