25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

C71H78BN3S — CID 167374047

About 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 167374047) has the molecular formula C71H78BN3S and a molecular weight of 1016.30 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167374047
• Molecular Formula: C71H78BN3S
• Molecular Weight: 1016.30 g/mol
• Exact Mass: 1015.60
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N5c7ccccc7C(C)(C)c7ccccc75)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C71H78BN3S/c1-65(2,3)43-25-28-45(29-26-43)73-58-32-27-44(66(4,5)6)37-55(58)72-62-59(73)39-47(74-56-23-19-17-21-50(56)71(15,16)51-22-18-20-24-57(51)74)40-60(62)75(46-30-31-49-52(38-46)68(9,10)34-33-67(49,7)8)63-48-41-53-54(42-61(48)76-64(63)72)70(13,14)36-35-69(53,11)12/h17-32,37-42H,33-36H2,1-16H3
• InChIKey: WUWIUUAFKNZQNT-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.30
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (CID 167374047) is 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N5c7ccccc7C(C)(C)c7ccccc75)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The InChIKey is WUWIUUAFKNZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78BN3S/c1-65(2,3)43-25-28-45(29-26-43)73-58-32-27-44(66(4,5)6)37-55(58)72-62-59(73)39-47(74-56-23-19-17-21-50(56)71(15,16)51-22-18-20-24-57(51)74)40-60(62)75(46-30-31-49-52(38-46)68(9,10)34-33-67(49,7)8)63-48-41-53-54(42-61(48)76-64(63)72)70(13,14)36-35-69(53,11)12/h17-32,37-42H,33-36H2,1-16H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene has a molecular weight of 1016.30 g/mol, XLogP of 18.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-18-(9,9-dimethylacridin-10-yl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167374047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).