21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C76H52BN3OS — CID 176599912

About 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene

21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176599912) has the molecular formula C76H52BN3OS and a molecular weight of 1074.20 g/mol. Its IUPAC name is 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176599912
• Molecular Formula: C76H52BN3OS
• Molecular Weight: 1074.20 g/mol
• Exact Mass: 1073.44
• IUPAC Name: 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(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(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc1B3c1ccc3oc4ccccc4c3c1S2
• InChI: InChI=1S/C76H52BN3OS/c1-76(2,3)51-43-58(47-21-7-4-8-22-47)74(59(44-51)48-23-9-5-10-24-48)80-67-42-50(49-36-39-66-60(41-49)56-29-15-19-33-65(56)78(66)52-25-11-6-12-26-52)35-37-61(67)77-62-38-40-70-72(57-30-16-20-34-69(57)81-70)75(62)82-71-46-53(45-68(80)73(71)77)79-63-31-17-13-27-54(63)55-28-14-18-32-64(55)79/h4-46H,1-3H3/i13D,14D,17D,18D,27D,28D,31D,32D
• InChIKey: DQBDSLOVFPJHAH-BQRSUQSDSA-N
• XLogP: 18.84
• TPSA: 26.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.20
LogP ≤ 5	18.84
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-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 176599912) is 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(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(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc1B3c1ccc3oc4ccccc4c3c1S2.

What is the InChIKey of 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is DQBDSLOVFPJHAH-BQRSUQSDSA-N. The full InChI is InChI=1S/C76H52BN3OS/c1-76(2,3)51-43-58(47-21-7-4-8-22-47)74(59(44-51)48-23-9-5-10-24-48)80-67-42-50(49-36-39-66-60(41-49)56-29-15-19-33-65(56)78(66)52-25-11-6-12-26-52)35-37-61(67)77-62-38-40-70-72(57-30-16-20-34-69(57)81-70)75(62)82-71-46-53(45-68(80)73(71)77)79-63-31-17-13-27-54(63)55-28-14-18-32-64(55)79/h4-46H,1-3H3/i13D,14D,17D,18D,27D,28D,31D,32D.

What are the key properties of 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1074.20 g/mol, XLogP of 18.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butyl-2,6-diphenylphenyl)-18-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-24-(9-phenylcarbazol-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176599912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).