4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile

C85H69B2N3O2 — CID 177068996

About 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile

4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile (PubChem CID 177068996) has the molecular formula C85H69B2N3O2 and a molecular weight of 1202.23 g/mol. Its IUPAC name is 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile.

Molecular Properties

• Compound Name: 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile
• PubChem CID: 177068996
• Molecular Formula: C85H69B2N3O2
• Molecular Weight: 1202.23 g/mol
• Exact Mass: 1201.66
• IUPAC Name: 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c3c(c4c1B2c1c([2H])c([2H])c([2H])c([2H])c1O4)B1c2c(cc(C(C)(C)C)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2c([2H])c(-c3c([2H])c([2H])c(C#N)c([2H])c3[2H])c([2H])c([2H])c21
• InChI: InChI=1S/C85H69B2N3O2/c1-83(2,3)60-45-63(55-26-14-10-15-27-55)80(64(46-60)56-28-16-11-17-29-56)89-70-44-59(54-40-38-53(52-88)39-41-54)42-43-67(70)87-77-71(89)49-62(85(7,8)9)50-72(77)90(81-65(57-30-18-12-19-31-57)47-61(84(4,5)6)48-66(81)58-32-20-13-21-33-58)73-51-76-79-82(78(73)87)92-75-37-25-23-35-69(75)86(79)68-34-22-24-36-74(68)91-76/h10-51H,1-9H3/i22D,23D,24D,25D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,51D
• InChIKey: KTSVZPFXUXNUFW-ZPWHNIIASA-N
• XLogP: 18.60
• TPSA: 48.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1202.23
LogP ≤ 5	18.60
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 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile?

The IUPAC name of 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile (CID 177068996) is 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile.

What is the SMILES notation for 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile?

The canonical SMILES for 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c3c(c4c1B2c1c([2H])c([2H])c([2H])c([2H])c1O4)B1c2c(cc(C(C)(C)C)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2c([2H])c(-c3c([2H])c([2H])c(C#N)c([2H])c3[2H])c([2H])c([2H])c21.

What is the InChIKey of 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile?

The InChIKey is KTSVZPFXUXNUFW-ZPWHNIIASA-N. The full InChI is InChI=1S/C85H69B2N3O2/c1-83(2,3)60-45-63(55-26-14-10-15-27-55)80(64(46-60)56-28-16-11-17-29-56)89-70-44-59(54-40-38-53(52-88)39-41-54)42-43-67(70)87-77-71(89)49-62(85(7,8)9)50-72(77)90(81-65(57-30-18-12-19-31-57)47-61(84(4,5)6)48-66(81)58-32-20-13-21-33-58)73-51-76-79-82(78(73)87)92-75-37-25-23-35-69(75)86(79)68-34-22-24-36-74(68)91-76/h10-51H,1-9H3/i22D,23D,24D,25D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,51D.

What are the key properties of 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile?

4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile has a molecular weight of 1202.23 g/mol, XLogP of 18.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaen-7-yl]-2,3,5,6-tetradeuteriobenzonitrile is sourced from PubChem (CID 177068996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).