7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene

C48H41BN4S — CID 171720845

About 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene

7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene (PubChem CID 171720845) has the molecular formula C48H41BN4S and a molecular weight of 716.76 g/mol. Its IUPAC name is 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene
• PubChem CID: 171720845
• Molecular Formula: C48H41BN4S
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.31
• IUPAC Name: 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3c4cncc5c4B(c4ccc6cnccc6c4N5c4ccccc4)c4sc5ccc(C(C)(C)C)cc5c43)c2)cc1
• InChI: InChI=1S/C48H41BN4S/c1-47(2,3)33-18-15-30(16-19-33)31-11-10-14-36(25-31)53-41-29-51-28-40-43(41)49(46-45(53)38-26-34(48(4,5)6)20-22-42(38)54-46)39-21-17-32-27-50-24-23-37(32)44(39)52(40)35-12-8-7-9-13-35/h7-29H,1-6H3
• InChIKey: RSGYEGPYHYWUJN-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	11.19
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 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene?

The IUPAC name of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene (CID 171720845) is 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene.

What is the SMILES notation for 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene?

The canonical SMILES for 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene is CC(C)(C)c1ccc(-c2cccc(N3c4cncc5c4B(c4ccc6cnccc6c4N5c4ccccc4)c4sc5ccc(C(C)(C)C)cc5c43)c2)cc1.

What is the InChIKey of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene?

The InChIKey is RSGYEGPYHYWUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN4S/c1-47(2,3)33-18-15-30(16-19-33)31-11-10-14-36(25-31)53-41-29-51-28-40-43(41)49(46-45(53)38-26-34(48(4,5)6)20-22-42(38)54-46)39-21-17-32-27-50-24-23-37(32)44(39)52(40)35-12-8-7-9-13-35/h7-29H,1-6H3.

What are the key properties of 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene?

7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene has a molecular weight of 716.76 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-[3-(4-tert-butylphenyl)phenyl]-17-phenyl-3-thia-11,14,17,22-tetraza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12(28),13,15,18(27),19(24),20,22,25-dodecaene is sourced from PubChem (CID 171720845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).