17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

C59H57BN2S — CID 167393990

About 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167393990) has the molecular formula C59H57BN2S and a molecular weight of 837.00 g/mol. Its IUPAC name is 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167393990
• Molecular Formula: C59H57BN2S
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.43
• IUPAC Name: 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc4c(cc1B3c1cc3c(cc1N2c1cc(-c2ccccc2)ccc1C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C59H57BN2S/c1-35-27-50-55-51(28-35)62(47-29-38(24-23-36(47)2)37-17-12-11-13-18-37)49-33-43-41(58(7,8)34-59(43,9)10)31-45(49)60(55)44-30-40-42(57(5,6)26-25-56(40,3)4)32-48(44)61(50)46-20-16-22-53-54(46)39-19-14-15-21-52(39)63-53/h11-24,27-33H,25-26,34H2,1-10H3
• InChIKey: FFYFNJHZEDVAJG-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	14.73
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 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (CID 167393990) is 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is Cc1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc4c(cc1B3c1cc3c(cc1N2c1cc(-c2ccccc2)ccc1C)C(C)(C)CC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is FFYFNJHZEDVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2S/c1-35-27-50-55-51(28-35)62(47-29-38(24-23-36(47)2)37-17-12-11-13-18-37)49-33-43-41(58(7,8)34-59(43,9)10)31-45(49)60(55)44-30-40-42(57(5,6)26-25-56(40,3)4)32-48(44)61(50)46-20-16-22-53-54(46)39-19-14-15-21-52(39)63-53/h11-24,27-33H,25-26,34H2,1-10H3.

What are the key properties of 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 837.00 g/mol, XLogP of 14.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-dibenzothiophen-1-yl-5,5,7,7,14,21,21,24,24-nonamethyl-11-(2-methyl-5-phenylphenyl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167393990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).