13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene

C90H74B2N2O2 — CID 177069073

About 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene

13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene (PubChem CID 177069073) has the molecular formula C90H74B2N2O2 and a molecular weight of 1253.32 g/mol. Its IUPAC name is 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene.

Molecular Properties

• Compound Name: 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene
• PubChem CID: 177069073
• Molecular Formula: C90H74B2N2O2
• Molecular Weight: 1253.32 g/mol
• Exact Mass: 1252.69
• IUPAC Name: 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene
• 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([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3ccccc3)c([2H])c21
• InChI: InChI=1S/C90H74B2N2O2/c1-88(2,3)63-50-68(58-33-17-11-18-34-58)85(69(51-63)59-35-19-12-20-36-59)93-75-48-47-62(67-42-26-25-41-66(67)57-31-15-10-16-32-57)49-74(75)92-82-76(93)54-65(90(7,8)9)55-77(82)94(86-70(60-37-21-13-22-38-60)52-64(89(4,5)6)53-71(86)61-39-23-14-24-40-61)78-56-81-84-87(83(78)92)96-80-46-30-28-44-73(80)91(84)72-43-27-29-45-79(72)95-81/h10-56H,1-9H3/i25D,26D,27D,28D,29D,30D,41D,42D,43D,44D,45D,46D,47D,48D,49D,56D
• InChIKey: ABOKPWDEYANSRE-FXEINGRWSA-N
• XLogP: 20.39
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.32
LogP ≤ 5	20.39
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 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene?

The IUPAC name of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene (CID 177069073) is 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene.

What is the SMILES notation for 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene?

The canonical SMILES for 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene 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([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3ccccc3)c([2H])c21.

What is the InChIKey of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene?

The InChIKey is ABOKPWDEYANSRE-FXEINGRWSA-N. The full InChI is InChI=1S/C90H74B2N2O2/c1-88(2,3)63-50-68(58-33-17-11-18-34-58)85(69(51-63)59-35-19-12-20-36-59)93-75-48-47-62(67-42-26-25-41-66(67)57-31-15-10-16-32-57)49-74(75)92-82-76(93)54-65(90(7,8)9)55-77(82)94(86-70(60-37-21-13-22-38-60)52-64(89(4,5)6)53-71(86)61-39-23-14-24-40-61)78-56-81-84-87(83(78)92)96-80-46-30-28-44-73(80)91(84)72-43-27-29-45-79(72)95-81/h10-56H,1-9H3/i25D,26D,27D,28D,29D,30D,41D,42D,43D,44D,45D,46D,47D,48D,49D,56D.

What are the key properties of 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene?

13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene has a molecular weight of 1253.32 g/mol, XLogP of 20.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-10,16-bis(4-tert-butyl-2,6-diphenylphenyl)-5,7,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-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-pentadecaene is sourced from PubChem (CID 177069073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).