15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene

C94H82B2N2OS — CID 169042438

About 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene

15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene (PubChem CID 169042438) has the molecular formula C94H82B2N2OS and a molecular weight of 1309.39 g/mol. Its IUPAC name is 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
• PubChem CID: 169042438
• Molecular Formula: C94H82B2N2OS
• Molecular Weight: 1309.39 g/mol
• Exact Mass: 1308.63
• IUPAC Name: 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccc(-c4ccccc4)cc2O3)B2c3ccc(-c4ccccc4)cc3Sc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c32)N5c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C94H82B2N2OS/c1-91(2,3)69-45-65(46-70(55-69)92(4,5)6)67-49-82-88-85(52-67)99-84-51-63(59-29-18-13-19-30-59)41-43-76(84)95(88)79-57-78-80(58-81(79)98(82)90-74(61-33-22-15-23-34-61)39-28-40-75(90)62-35-24-16-25-36-62)97(73-37-26-17-27-38-73)83-50-68(66-47-71(93(7,8)9)56-72(48-66)94(10,11)12)54-87-89(83)96(78)77-44-42-64(53-86(77)100-87)60-31-20-14-21-32-60/h13-58H,1-12H3
• InChIKey: PCZAEPZLNRWFDB-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1309.39
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The IUPAC name of 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene (CID 169042438) is 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene.

What is the SMILES notation for 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The canonical SMILES for 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene is CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccc(-c4ccccc4)cc2O3)B2c3ccc(-c4ccccc4)cc3Sc3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c32)N5c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The InChIKey is PCZAEPZLNRWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H82B2N2OS/c1-91(2,3)69-45-65(46-70(55-69)92(4,5)6)67-49-82-88-85(52-67)99-84-51-63(59-29-18-13-19-30-59)41-43-76(84)95(88)79-57-78-80(58-81(79)98(82)90-74(61-33-22-15-23-34-61)39-28-40-75(90)62-35-24-16-25-36-62)97(73-37-26-17-27-38-73)83-50-68(66-47-71(93(7,8)9)56-72(48-66)94(10,11)12)54-87-89(83)96(78)77-44-42-64(53-86(77)100-87)60-31-20-14-21-32-60/h13-58H,1-12H3.

What are the key properties of 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 1309.39 g/mol, XLogP of 22.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-bis(3,5-ditert-butylphenyl)-18-(2,6-diphenylphenyl)-9,22,31-triphenyl-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 169042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).