26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene

C86H67BN4S — CID 177278950

About 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene

26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 177278950) has the molecular formula C86H67BN4S and a molecular weight of 1199.39 g/mol. Its IUPAC name is 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 177278950
• Molecular Formula: C86H67BN4S
• Molecular Weight: 1199.39 g/mol
• Exact Mass: 1198.52
• IUPAC Name: 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(-n2c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc42)cc2c1B3c1cccc3c4c(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5cc4n-2c13
• InChI: InChI=1S/C86H67BN4S/c1-84(2,3)57-37-42-76-65(47-57)82-83(92-76)87-68-33-22-32-62-79-73(51-72-78(77(79)54-27-16-10-17-28-54)61-31-20-21-34-69(61)88(72)58-29-18-11-19-30-58)91(81(62)68)75-50-60(49-74(80(75)87)90(82)59-38-39-66-67(48-59)86(6,7)44-43-85(66,4)5)89-70-40-35-55(52-23-12-8-13-24-52)45-63(70)64-46-56(36-41-71(64)89)53-25-14-9-15-26-53/h8-42,45-51H,43-44H2,1-7H3
• InChIKey: JUXYYNUMZLOYEG-UHFFFAOYSA-N
• XLogP: 21.45
• TPSA: 18.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.39
LogP ≤ 5	21.45
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 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 177278950) is 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(-n2c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc42)cc2c1B3c1cccc3c4c(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5cc4n-2c13.

What is the InChIKey of 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The InChIKey is JUXYYNUMZLOYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H67BN4S/c1-84(2,3)57-37-42-76-65(47-57)82-83(92-76)87-68-33-22-32-62-79-73(51-72-78(77(79)54-27-16-10-17-28-54)61-31-20-21-34-69(61)88(72)58-29-18-11-19-30-58)91(81(62)68)75-50-60(49-74(80(75)87)90(82)59-38-39-66-67(48-59)86(6,7)44-43-85(66,4)5)89-70-40-35-55(52-23-12-8-13-24-52)45-63(70)64-46-56(36-41-71(64)89)53-25-14-9-15-26-53/h8-42,45-51H,43-44H2,1-7H3.

What are the key properties of 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene has a molecular weight of 1199.39 g/mol, XLogP of 21.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-33-(3,6-diphenylcarbazol-9-yl)-5,13-diphenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 177278950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).