15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C68H81BN2S — CID 167392007

About 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 167392007) has the molecular formula C68H81BN2S and a molecular weight of 969.29 g/mol. Its IUPAC name is 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• PubChem CID: 167392007
• Molecular Formula: C68H81BN2S
• Molecular Weight: 969.29 g/mol
• Exact Mass: 968.62
• IUPAC Name: 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)sc1cc(C(C)(C)C)ccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C68H81BN2S/c1-61(2,3)40-19-22-44-45-23-20-43(35-59(45)72-58(44)33-40)71-55-39-51-49(66(13,14)28-30-68(51,17)18)37-53(55)69-52-36-48-50(67(15,16)29-27-65(48,11)12)38-54(52)70(56-31-41(62(4,5)6)32-57(71)60(56)69)42-21-24-46-47(34-42)64(9,10)26-25-63(46,7)8/h19-24,31-39H,25-30H2,1-18H3
• InChIKey: VRNVJNVSYGYWFP-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.29
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The IUPAC name of 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 167392007) is 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

What is the SMILES notation for 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The canonical SMILES for 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)sc1cc(C(C)(C)C)ccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The InChIKey is VRNVJNVSYGYWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81BN2S/c1-61(2,3)40-19-22-44-45-23-20-43(35-59(45)72-58(44)33-40)71-55-39-51-49(66(13,14)28-30-68(51,17)18)37-53(55)69-52-36-48-50(67(15,16)29-27-65(48,11)12)38-54(52)70(56-31-41(62(4,5)6)32-57(71)60(56)69)42-21-24-46-47(34-42)64(9,10)26-25-63(46,7)8/h19-24,31-39H,25-30H2,1-18H3.

What are the key properties of 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 969.29 g/mol, XLogP of 17.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(7-tert-butyldibenzothiophen-3-yl)-5,5,8,8,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 167392007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).