24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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

C86H65BN2OS — CID 176599866

About 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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

24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 176599866) has the molecular formula C86H65BN2OS and a molecular weight of 1185.36 g/mol. Its IUPAC name is 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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: 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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: 176599866
• Molecular Formula: C86H65BN2OS
• Molecular Weight: 1185.36 g/mol
• Exact Mass: 1184.49
• IUPAC Name: 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1ccc2oc4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4c2c1S3
• InChI: InChI=1S/C86H65BN2OS/c1-85(2,3)64-36-41-74-69(51-64)70-52-65(86(4,5)6)37-42-75(70)88(74)66-38-39-72-76(53-66)89(83-67(57-29-18-10-19-30-57)33-22-34-68(83)58-31-20-11-21-32-58)77-49-63(56-27-16-9-17-28-56)50-80-82(77)87(72)73-40-44-79-81(84(73)91-80)71-48-59(35-43-78(71)90-79)62-46-60(54-23-12-7-13-24-54)45-61(47-62)55-25-14-8-15-26-55/h7-53H,1-6H3
• InChIKey: GMCJDLJXBPLMCW-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.36
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 176599866) is 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1ccc2oc4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4c2c1S3.

What is the InChIKey of 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 GMCJDLJXBPLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H65BN2OS/c1-85(2,3)64-36-41-74-69(51-64)70-52-65(86(4,5)6)37-42-75(70)88(74)66-38-39-72-76(53-66)89(83-67(57-29-18-10-19-30-57)33-22-34-68(83)58-31-20-11-21-32-58)77-49-63(56-27-16-9-17-28-56)50-80-82(77)87(72)73-40-44-79-81(84(73)91-80)71-48-59(35-43-78(71)90-79)62-46-60(54-23-12-7-13-24-54)45-61(47-62)55-25-14-8-15-26-55/h7-53H,1-6H3.

What are the key properties of 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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?

24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 1185.36 g/mol, XLogP of 22.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3,6-ditert-butylcarbazol-9-yl)-21-(2,6-diphenylphenyl)-10-(3,5-diphenylphenyl)-18-phenyl-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 176599866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).