8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene

C57H46BN3S2 — CID 163485224

About 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene

8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene (PubChem CID 163485224) has the molecular formula C57H46BN3S2 and a molecular weight of 847.96 g/mol. Its IUPAC name is 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene.

Molecular Properties

• Compound Name: 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene
• PubChem CID: 163485224
• Molecular Formula: C57H46BN3S2
• Molecular Weight: 847.96 g/mol
• Exact Mass: 847.32
• IUPAC Name: 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)c1ccccc1n4-c1ccccc1)c1c(sc4cc5c(cc14)CC(C)(C)C5)B3c1sc3cc4c(cc3c1N2c1ccccc1)CC(C)(C)C4
• InChI: InChI=1S/C57H46BN3S2/c1-33-22-47-51-48(23-33)61(40-20-21-46-42(28-40)41-18-12-13-19-45(41)59(46)38-14-8-6-9-15-38)53-44-25-35-30-57(4,5)32-37(35)27-50(44)63-55(53)58(51)54-52(60(47)39-16-10-7-11-17-39)43-24-34-29-56(2,3)31-36(34)26-49(43)62-54/h6-28H,29-32H2,1-5H3
• InChIKey: CHZQAEWHQXSCRL-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.96
LogP ≤ 5	13.85
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 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene?

The IUPAC name of 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene (CID 163485224) is 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene.

What is the SMILES notation for 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene?

The canonical SMILES for 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)c1ccccc1n4-c1ccccc1)c1c(sc4cc5c(cc14)CC(C)(C)C5)B3c1sc3cc4c(cc3c1N2c1ccccc1)CC(C)(C)C4.

What is the InChIKey of 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene?

The InChIKey is CHZQAEWHQXSCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46BN3S2/c1-33-22-47-51-48(23-33)61(40-20-21-46-42(28-40)41-18-12-13-19-45(41)59(46)38-14-8-6-9-15-38)53-44-25-35-30-57(4,5)32-37(35)27-50(44)63-55(53)58(51)54-52(60(47)39-16-10-7-11-17-39)43-24-34-29-56(2,3)31-36(34)26-49(43)62-54/h6-28H,29-32H2,1-5H3.

What are the key properties of 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene?

8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene has a molecular weight of 847.96 g/mol, XLogP of 13.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,17,26,26-pentamethyl-14-phenyl-20-(9-phenylcarbazol-3-yl)-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4(12),5,10,15(33),16,18,21(32),22(30),23,28-undecaene is sourced from PubChem (CID 163485224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).