14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene

C55H47BN2S — CID 174124526

About 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene

14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene (PubChem CID 174124526) has the molecular formula C55H47BN2S and a molecular weight of 778.87 g/mol. Its IUPAC name is 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene
• PubChem CID: 174124526
• Molecular Formula: C55H47BN2S
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.36
• IUPAC Name: 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(sc4ccccc14)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C55H47BN2S/c1-34-30-40-38-23-17-25-42-50(38)58(45-26-15-14-24-41(45)55(42,36-18-9-7-10-19-36)37-20-11-8-12-21-37)56-49(40)47(31-34)57(51-39-22-13-16-27-48(39)59-52(51)56)46-33-44-43(32-35(46)2)53(3,4)28-29-54(44,5)6/h7-27,30-33H,28-29H2,1-6H3
• InChIKey: ZASBNAURJZFFGY-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	13.27
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 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The IUPAC name of 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene (CID 174124526) is 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene.

What is the SMILES notation for 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The canonical SMILES for 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(sc4ccccc14)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

The InChIKey is ZASBNAURJZFFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2S/c1-34-30-40-38-23-17-25-42-50(38)58(45-26-15-14-24-41(45)55(42,36-18-9-7-10-19-36)37-20-11-8-12-21-37)56-49(40)47(31-34)57(51-39-22-13-16-27-48(39)59-52(51)56)46-33-44-43(32-35(46)2)53(3,4)28-29-54(44,5)6/h7-27,30-33H,28-29H2,1-6H3.

What are the key properties of 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene?

14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene has a molecular weight of 778.87 g/mol, XLogP of 13.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,22-diphenyl-3-thia-11,29-diaza-1-boraoctacyclo[14.13.1.117,21.02,10.04,9.012,30.023,28.029,31]hentriaconta-2(10),4,6,8,12,14,16(30),17(31),18,20,23,25,27-tridecaene is sourced from PubChem (CID 174124526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).