18-(3,6-ditert-butylcarbazol-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

C70H59BN2SSi — CID 163706612

About 18-(3,6-ditert-butylcarbazol-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-(3,6-ditert-butylcarbazol-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 163706612) has the molecular formula C70H59BN2SSi and a molecular weight of 999.22 g/mol. Its IUPAC name is 18-(3,6-ditert-butylcarbazol-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-(3,6-ditert-butylcarbazol-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: 163706612
• Molecular Formula: C70H59BN2SSi
• Molecular Weight: 999.22 g/mol
• Exact Mass: 998.43
• IUPAC Name: 18-(3,6-ditert-butylcarbazol-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(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3
• InChI: InChI=1S/C70H59BN2SSi/c1-44-21-20-22-45(2)68(44)73-61-42-56-53-29-18-19-30-65(53)75(51-25-14-10-15-26-51,52-27-16-11-17-28-52)66(56)43-58(61)71-57-34-31-47(46-23-12-9-13-24-46)37-63(57)74-64-41-50(40-62(73)67(64)71)72-59-35-32-48(69(3,4)5)38-54(59)55-39-49(70(6,7)8)33-36-60(55)72/h9-43H,1-8H3
• InChIKey: XZYPGEMZNHNRMP-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.22
LogP ≤ 5	13.78
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-(3,6-ditert-butylcarbazol-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-(3,6-ditert-butylcarbazol-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 163706612) is 18-(3,6-ditert-butylcarbazol-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-(3,6-ditert-butylcarbazol-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-(3,6-ditert-butylcarbazol-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(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc1c42)[Si](c1ccccc1)(c1ccccc1)c1ccccc1-3.

What is the InChIKey of 18-(3,6-ditert-butylcarbazol-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 XZYPGEMZNHNRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN2SSi/c1-44-21-20-22-45(2)68(44)73-61-42-56-53-29-18-19-30-65(53)75(51-25-14-10-15-26-51,52-27-16-11-17-28-52)66(56)43-58(61)71-57-34-31-47(46-23-12-9-13-24-46)37-63(57)74-64-41-50(40-62(73)67(64)71)72-59-35-32-48(69(3,4)5)38-54(59)55-39-49(70(6,7)8)33-36-60(55)72/h9-43H,1-8H3.

What are the key properties of 18-(3,6-ditert-butylcarbazol-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-(3,6-ditert-butylcarbazol-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 999.22 g/mol, XLogP of 13.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(3,6-ditert-butylcarbazol-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 163706612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).