12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene

C60H36B2N4S — CID 168840446

About 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene

12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene (PubChem CID 168840446) has the molecular formula C60H36B2N4S and a molecular weight of 866.67 g/mol. Its IUPAC name is 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene
• PubChem CID: 168840446
• Molecular Formula: C60H36B2N4S
• Molecular Weight: 866.67 g/mol
• Exact Mass: 866.28
• IUPAC Name: 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4c(cc(-n5c6ccccc6c6ccccc65)cc42)-c2cccc4c2N3B2c3ccccc3Sc3cc(-n5c6ccccc6c6ccccc65)cc-4c32)cc1
• InChI: InChI=1S/C60H36B2N4S/c1-2-17-37(18-3-1)63-54-31-14-8-25-48(54)61-58-46(33-38(35-55(58)63)64-50-27-10-4-19-40(50)41-20-5-11-28-51(41)64)44-23-16-24-45-47-34-39(65-52-29-12-6-21-42(52)43-22-7-13-30-53(43)65)36-57-59(47)62(66(61)60(44)45)49-26-9-15-32-56(49)67-57/h1-36H
• InChIKey: HXHGVKGODVWSJQ-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.67
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene?

The IUPAC name of 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene (CID 168840446) is 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene.

What is the SMILES notation for 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene?

The canonical SMILES for 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene is c1ccc(N2c3ccccc3B3c4c(cc(-n5c6ccccc6c6ccccc65)cc42)-c2cccc4c2N3B2c3ccccc3Sc3cc(-n5c6ccccc6c6ccccc65)cc-4c32)cc1.

What is the InChIKey of 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene?

The InChIKey is HXHGVKGODVWSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36B2N4S/c1-2-17-37(18-3-1)63-54-31-14-8-25-48(54)61-58-46(33-38(35-55(58)63)64-50-27-10-4-19-40(50)41-20-5-11-28-51(41)64)44-23-16-24-45-47-34-39(65-52-29-12-6-21-42(52)43-22-7-13-30-53(43)65)36-57-59(47)62(66(61)60(44)45)49-26-9-15-32-56(49)67-57/h1-36H.

What are the key properties of 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene?

12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene has a molecular weight of 866.67 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22-di(carbazol-9-yl)-25-phenyl-9-thia-1,25-diaza-2,32-diboranonacyclo[17.13.1.12,10.120,24.03,8.015,33.026,31.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15,17,19(33),20(34),21,23,26,28,30-pentadecaene is sourced from PubChem (CID 168840446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).