25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

C60H50BNSSi — CID 163869889

About 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 163869889) has the molecular formula C60H50BNSSi and a molecular weight of 856.03 g/mol. Its IUPAC name is 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 163869889
• Molecular Formula: C60H50BNSSi
• Molecular Weight: 856.03 g/mol
• Exact Mass: 855.35
• IUPAC Name: 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5Sc5cc(-c6ccc7ccccc7c6)cc2c53)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-4)cc1
• InChI: InChI=1S/C60H50BNSSi/c1-59(2,3)43-27-30-45(31-28-43)62-52-37-49-48-23-15-16-24-56(48)64(46-19-9-7-10-20-46,47-21-11-8-12-22-47)57(49)38-50(52)61-51-36-44(60(4,5)6)29-32-54(51)63-55-35-42(34-53(62)58(55)61)41-26-25-39-17-13-14-18-40(39)33-41/h7-38H,1-6H3
• InChIKey: IMYYBJCKYHGQDJ-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.03
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (CID 163869889) is 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5cc(C(C)(C)C)ccc5Sc5cc(-c6ccc7ccccc7c6)cc2c53)[Si](c2ccccc2)(c2ccccc2)c2ccccc2-4)cc1.

What is the InChIKey of 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is IMYYBJCKYHGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50BNSSi/c1-59(2,3)43-27-30-45(31-28-43)62-52-37-49-48-23-15-16-24-56(48)64(46-19-9-7-10-20-46,47-21-11-8-12-22-47)57(49)38-50(52)61-51-36-44(60(4,5)6)29-32-54(51)63-55-35-42(34-53(62)58(55)61)41-26-25-39-17-13-14-18-40(39)33-41/h7-38H,1-6H3.

What are the key properties of 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?

25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 856.03 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-(4-tert-butylphenyl)-18-naphthalen-2-yl-5,5-diphenyl-21-thia-15-aza-5-sila-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 163869889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).