7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C53H53BN2S — CID 167384234

About 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 167384234) has the molecular formula C53H53BN2S and a molecular weight of 760.90 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 167384234
• Molecular Formula: C53H53BN2S
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.40
• IUPAC Name: 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: CCc1ccc(N2c3cccc4c3B(c3cc5c(cc3N4c3ccc(C)cc3-c3ccccc3)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C53H53BN2S/c1-10-34-20-23-37(24-21-34)55-44-17-14-18-45-48(44)54(50-49(55)39-30-36(51(3,4)5)22-26-47(39)57-50)42-31-40-41(53(8,9)28-27-52(40,6)7)32-46(42)56(45)43-25-19-33(2)29-38(43)35-15-12-11-13-16-35/h11-26,29-32H,10,27-28H2,1-9H3
• InChIKey: RCCQARPHZMESDF-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	13.17
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 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 167384234) is 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is CCc1ccc(N2c3cccc4c3B(c3cc5c(cc3N4c3ccc(C)cc3-c3ccccc3)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is RCCQARPHZMESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53BN2S/c1-10-34-20-23-37(24-21-34)55-44-17-14-18-45-48(44)54(50-49(55)39-30-36(51(3,4)5)22-26-47(39)57-50)42-31-40-41(53(8,9)28-27-52(40,6)7)32-46(42)56(45)43-25-19-33(2)29-38(43)35-15-12-11-13-16-35/h11-26,29-32H,10,27-28H2,1-9H3.

What are the key properties of 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 760.90 g/mol, XLogP of 13.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-ethylphenyl)-21,21,24,24-tetramethyl-17-(4-methyl-2-phenylphenyl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167384234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).