15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene

C100H85B2N5S — CID 164732796

About 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene

15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 164732796) has the molecular formula C100H85B2N5S and a molecular weight of 1410.51 g/mol. Its IUPAC name is 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 164732796
• Molecular Formula: C100H85B2N5S
• Molecular Weight: 1410.51 g/mol
• Exact Mass: 1409.67
• IUPAC Name: 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3S4)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc75)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)c2c1
• InChI: InChI=1S/C100H85B2N5S/c1-97(2,3)64-44-48-74-75-49-45-65(98(4,5)6)53-84(75)105(83(74)52-64)70-56-89-94-90(57-70)107(96-72(62-30-17-13-18-31-62)38-29-39-73(96)63-32-19-14-20-33-63)88-61-87-80(60-81(88)101(94)78-40-25-27-42-82(78)103(89)68-34-21-15-22-35-68)102-79-41-26-28-43-92(79)108-93-59-71(58-91(95(93)102)104(87)69-36-23-16-24-37-69)106-85-54-66(99(7,8)9)46-50-76(85)77-51-47-67(55-86(77)106)100(10,11)12/h13-61H,1-12H3
• InChIKey: TZVUFQMQCQSWBD-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 19.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.51
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene (CID 164732796) is 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3S4)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc75)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)c2c1.

What is the InChIKey of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is TZVUFQMQCQSWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H85B2N5S/c1-97(2,3)64-44-48-74-75-49-45-65(98(4,5)6)53-84(75)105(83(74)52-64)70-56-89-94-90(57-70)107(96-72(62-30-17-13-18-31-62)38-29-39-73(96)63-32-19-14-20-33-63)88-61-87-80(60-81(88)101(94)78-40-25-27-42-82(78)103(89)68-34-21-15-22-35-68)102-79-41-26-28-43-92(79)108-93-59-71(58-91(95(93)102)104(87)69-36-23-16-24-37-69)106-85-54-66(99(7,8)9)46-50-76(85)77-51-47-67(55-86(77)106)100(10,11)12/h13-61H,1-12H3.

What are the key properties of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene?

15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1410.51 g/mol, XLogP of 23.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 164732796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).