18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene

C86H64BN3OS — CID 176599887

About 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene

18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 176599887) has the molecular formula C86H64BN3OS and a molecular weight of 1213.45 g/mol. Its IUPAC name is 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 176599887
• Molecular Formula: C86H64BN3OS
• Molecular Weight: 1213.45 g/mol
• Exact Mass: 1212.58
• IUPAC Name: 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(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-c1ccc2oc3ccc4c(c3c2c1)Sc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc2c1B4c1ccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5ccccc5)c([2H])c43)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C86H64BN3OS/c1-85(2,3)59-45-57(46-60(50-59)86(4,5)6)58-48-77-82-80(49-58)92-84-71(42-44-79-81(84)69-51-61(39-43-78(69)91-79)88-72-34-19-16-29-65(72)66-30-17-20-35-73(66)88)87(82)70-41-38-62(89-74-36-21-18-31-67(74)68-40-37-56(47-75(68)89)53-23-10-7-11-24-53)52-76(70)90(77)83-63(54-25-12-8-13-26-54)32-22-33-64(83)55-27-14-9-15-28-55/h7-52H,1-6H3/i16D,17D,18D,19D,20D,21D,29D,30D,31D,34D,35D,36D,37D,40D,47D
• InChIKey: URNRJEUVOWFHRR-NESGVMCQSA-N
• XLogP: 21.81
• TPSA: 26.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.45
LogP ≤ 5	21.81
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-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene (CID 176599887) is 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(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-c1ccc2oc3ccc4c(c3c2c1)Sc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc2c1B4c1ccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5ccccc5)c([2H])c43)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is URNRJEUVOWFHRR-NESGVMCQSA-N. The full InChI is InChI=1S/C86H64BN3OS/c1-85(2,3)59-45-57(46-60(50-59)86(4,5)6)58-48-77-82-80(49-58)92-84-71(42-44-79-81(84)69-51-61(39-43-78(69)91-79)88-72-34-19-16-29-65(72)66-30-17-20-35-73(66)88)87(82)70-41-38-62(89-74-36-21-18-31-67(74)68-40-37-56(47-75(68)89)53-23-10-7-11-24-53)52-76(70)90(77)83-63(54-25-12-8-13-26-54)32-22-33-64(83)55-27-14-9-15-28-55/h7-52H,1-6H3/i16D,17D,18D,19D,20D,21D,29D,30D,31D,34D,35D,36D,37D,40D,47D.

What are the key properties of 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene?

18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1213.45 g/mol, XLogP of 21.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3,5-ditert-butylphenyl)-21-(2,6-diphenylphenyl)-24-(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-10-(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(12),8,10,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 176599887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).