13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile

C85H69B2N3O2 — CID 177068960

About 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile

13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile (PubChem CID 177068960) has the molecular formula C85H69B2N3O2 and a molecular weight of 1202.23 g/mol. Its IUPAC name is 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile.

Molecular Properties

• Compound Name: 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile
• PubChem CID: 177068960
• Molecular Formula: C85H69B2N3O2
• Molecular Weight: 1202.23 g/mol
• Exact Mass: 1201.66
• IUPAC Name: 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c3c(c([2H])c2C#N)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2c3c5c(c([2H])c2N4c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)Oc2c([2H])c([2H])c([2H])c([2H])c2B5c2c([2H])c([2H])c([2H])c([2H])c2O3)c([2H])c1[2H]
• InChI: InChI=1S/C85H69B2N3O2/c1-83(2,3)59-44-63(54-31-17-11-18-32-54)80(64(45-59)55-33-19-12-20-34-55)89-70-43-58(52-88)62(53-29-15-10-16-30-53)50-69(70)87-77-71(89)48-61(85(7,8)9)49-72(77)90(81-65(56-35-21-13-22-36-56)46-60(84(4,5)6)47-66(81)57-37-23-14-24-38-57)73-51-76-79-82(78(73)87)92-75-42-28-26-40-68(75)86(79)67-39-25-27-41-74(67)91-76/h10-51H,1-9H3/i10D,15D,16D,25D,26D,27D,28D,29D,30D,39D,40D,41D,42D,43D,50D,51D
• InChIKey: KHPPVMCRULFIQF-RCRDDBBVSA-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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile?

The IUPAC name of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile (CID 177068960) is 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile.

What is the SMILES notation for 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile?

The canonical SMILES for 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c3c(c([2H])c2C#N)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2c3c5c(c([2H])c2N4c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)Oc2c([2H])c([2H])c([2H])c([2H])c2B5c2c([2H])c([2H])c([2H])c([2H])c2O3)c([2H])c1[2H].

What is the InChIKey of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile?

The InChIKey is KHPPVMCRULFIQF-RCRDDBBVSA-N. The full InChI is InChI=1S/C85H69B2N3O2/c1-83(2,3)59-44-63(54-31-17-11-18-32-54)80(64(45-59)55-33-19-12-20-34-55)89-70-43-58(52-88)62(53-29-15-10-16-30-53)50-69(70)87-77-71(89)48-61(85(7,8)9)49-72(77)90(81-65(56-35-21-13-22-36-56)46-60(84(4,5)6)47-66(81)57-37-23-14-24-38-57)73-51-76-79-82(78(73)87)92-75-42-28-26-40-68(75)86(79)67-39-25-27-41-74(67)91-76/h10-51H,1-9H3/i10D,15D,16D,25D,26D,27D,28D,29D,30D,39D,40D,41D,42D,43D,50D,51D.

What are the key properties of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile?

13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile 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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,8,18,22,23,24,25,29,30,31,32-undecadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-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-1,4,6,8,11(36),12,14,17,19(35),21,23,25,28,30,32-pentadecaene-7-carbonitrile is sourced from PubChem (CID 177068960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).