9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene

C94H83B2N3O — CID 164733073

About 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene

9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 164733073) has the molecular formula C94H83B2N3O and a molecular weight of 1292.34 g/mol. Its IUPAC name is 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
• PubChem CID: 164733073
• Molecular Formula: C94H83B2N3O
• Molecular Weight: 1292.34 g/mol
• Exact Mass: 1291.67
• IUPAC Name: 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cccc4-c4ccccc4)c4cc(-c6ccccc6)cc2c43)Oc2cc(C(C)(C)C)cc3c2B5c2ccc(C(C)(C)C)cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C94H83B2N3O/c1-91(2,3)66-44-48-70(49-45-66)97-79-54-67(92(4,5)6)46-50-75(79)95-77-58-78-85(59-81(77)99(83-53-65(52-82(97)87(83)95)60-30-18-13-19-31-60)90-73(63-36-24-16-25-37-63)42-29-43-74(90)64-38-26-17-27-39-64)100-86-57-69(94(10,11)12)56-84-88(86)96(78)76-51-47-68(93(7,8)9)55-80(76)98(84)89-71(61-32-20-14-21-33-61)40-28-41-72(89)62-34-22-15-23-35-62/h13-59H,1-12H3
• InChIKey: NQFRXNQBINOUCD-UHFFFAOYSA-N
• XLogP: 21.70
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.34
LogP ≤ 5	21.70
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 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The IUPAC name of 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene (CID 164733073) is 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene.

What is the SMILES notation for 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The canonical SMILES for 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cccc4-c4ccccc4)c4cc(-c6ccccc6)cc2c43)Oc2cc(C(C)(C)C)cc3c2B5c2ccc(C(C)(C)C)cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

The InChIKey is NQFRXNQBINOUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H83B2N3O/c1-91(2,3)66-44-48-70(49-45-66)97-79-54-67(92(4,5)6)46-50-75(79)95-77-58-78-85(59-81(77)99(83-53-65(52-82(97)87(83)95)60-30-18-13-19-31-60)90-73(63-36-24-16-25-37-63)42-29-43-74(90)64-38-26-17-27-39-64)100-86-57-69(94(10,11)12)56-84-88(86)96(78)76-51-47-68(93(7,8)9)55-80(76)98(84)89-71(61-32-20-14-21-33-61)40-28-41-72(89)62-34-22-15-23-35-62/h13-59H,1-12H3.

What are the key properties of 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene?

9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 1292.34 g/mol, XLogP of 21.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-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(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 164733073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).