25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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

C62H69BN2S — CID 174096244

About 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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)-7,7,10,10-tetramethyl-18-phenyl-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 174096244) has the molecular formula C62H69BN2S and a molecular weight of 885.13 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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)-7,7,10,10-tetramethyl-18-phenyl-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: 174096244
• Molecular Formula: C62H69BN2S
• Molecular Weight: 885.13 g/mol
• Exact Mass: 884.53
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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(-c5ccccc5)cc2c43)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C62H69BN2S/c1-57(2,3)40-20-23-42(24-21-40)64-50-27-22-41(58(4,5)6)34-49(50)63-54-51(64)32-39(38-18-16-15-17-19-38)33-52(54)65(43-25-26-45-46(35-43)60(9,10)29-28-59(45,7)8)55-44-36-47-48(37-53(44)66-56(55)63)62(13,14)31-30-61(47,11)12/h15-27,32-37H,28-31H2,1-14H3
• InChIKey: VFEQDTORYWOWSQ-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.13
LogP ≤ 5	15.94
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 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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)-7,7,10,10-tetramethyl-18-phenyl-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 174096244) is 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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)-7,7,10,10-tetramethyl-18-phenyl-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)-7,7,10,10-tetramethyl-18-phenyl-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(-c5ccccc5)cc2c43)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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 VFEQDTORYWOWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69BN2S/c1-57(2,3)40-20-23-42(24-21-40)64-50-27-22-41(58(4,5)6)34-49(50)63-54-51(64)32-39(38-18-16-15-17-19-38)33-52(54)65(43-25-26-45-46(35-43)60(9,10)29-28-59(45,7)8)55-44-36-47-48(37-53(44)66-56(55)63)62(13,14)31-30-61(47,11)12/h15-27,32-37H,28-31H2,1-14H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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)-7,7,10,10-tetramethyl-18-phenyl-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 885.13 g/mol, XLogP of 15.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-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 174096244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).