18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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

C62H43BN2SSi — CID 163706611

About 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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

18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 163706611) has the molecular formula C62H43BN2SSi and a molecular weight of 887.01 g/mol. Its IUPAC name is 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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: 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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: 163706611
• Molecular Formula: C62H43BN2SSi
• Molecular Weight: 887.01 g/mol
• Exact Mass: 886.30
• IUPAC Name: 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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: Cc1cccc(C)c1N1c2cc3c(cc2B2c4ccc(-c5ccccc5)cc4Sc4cc(-n5c6ccccc6c6ccccc65)cc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3
• InChI: InChI=1S/C62H43BN2SSi/c1-40-19-18-20-41(2)62(40)65-55-38-50-49-29-14-17-32-59(49)67(45-23-8-4-9-24-45,46-25-10-5-11-26-46)60(50)39-52(55)63-51-34-33-43(42-21-6-3-7-22-42)35-57(51)66-58-37-44(36-56(65)61(58)63)64-53-30-15-12-27-47(53)48-28-13-16-31-54(48)64/h3-39H,1-2H3
• InChIKey: YRIJDPJXGRGYDW-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.01
LogP ≤ 5	11.19
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 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 163706611) is 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 Cc1cccc(C)c1N1c2cc3c(cc2B2c4ccc(-c5ccccc5)cc4Sc4cc(-n5c6ccccc6c6ccccc65)cc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3.

What is the InChIKey of 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 YRIJDPJXGRGYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43BN2SSi/c1-40-19-18-20-41(2)62(40)65-55-38-50-49-29-14-17-32-59(49)67(45-23-8-4-9-24-45,46-25-10-5-11-26-46)60(50)39-52(55)63-51-34-33-43(42-21-6-3-7-22-42)35-57(51)66-58-37-44(36-56(65)61(58)63)64-53-30-15-12-27-47(53)48-28-13-16-31-54(48)64/h3-39H,1-2H3.

What are the key properties of 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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?

18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 887.01 g/mol, XLogP of 11.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-carbazol-9-yl-15-(2,6-dimethylphenyl)-5,5,24-triphenyl-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 163706611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).