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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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

C98H89B2N3O2 — CID 177069033

About 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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 177069033) has the molecular formula C98H89B2N3O2 and a molecular weight of 1380.54 g/mol. Its IUPAC name is 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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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: 177069033
• Molecular Formula: C98H89B2N3O2
• Molecular Weight: 1380.54 g/mol
• Exact Mass: 1379.83
• IUPAC Name: 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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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(-n3c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c43)c([2H])c([2H])c21
• InChI: InChI=1S/C98H89B2N3O2/c1-94(2,3)64-44-48-79-74(50-64)75-51-65(95(4,5)6)45-49-80(75)101(79)69-46-47-76-81(58-69)102(91-70(60-32-20-16-21-33-60)52-66(96(7,8)9)53-71(91)61-34-22-17-23-35-61)82-56-68(98(13,14)15)57-83-88(82)100(76)89-84(59-87-90-93(89)105-86-43-31-29-41-78(86)99(90)77-40-28-30-42-85(77)104-87)103(83)92-72(62-36-24-18-25-37-62)54-67(97(10,11)12)55-73(92)63-38-26-19-27-39-63/h16-59H,1-15H3/i28D,29D,30D,31D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,58D,59D
• InChIKey: QBRRXLJMLXENGZ-DTXWLEQZSA-N
• XLogP: 22.75
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.54
LogP ≤ 5	22.75
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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 177069033) is 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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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(-n3c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c43)c([2H])c([2H])c21.

What is the InChIKey of 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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 QBRRXLJMLXENGZ-DTXWLEQZSA-N. The full InChI is InChI=1S/C98H89B2N3O2/c1-94(2,3)64-44-48-79-74(50-64)75-51-65(95(4,5)6)45-49-80(75)101(79)69-46-47-76-81(58-69)102(91-70(60-32-20-16-21-33-60)52-66(96(7,8)9)53-71(91)61-34-22-17-23-35-61)82-56-68(98(13,14)15)57-83-88(82)100(76)89-84(59-87-90-93(89)105-86-43-31-29-41-78(86)99(90)77-40-28-30-42-85(77)104-87)103(83)92-72(62-36-24-18-25-37-62)54-67(97(10,11)12)55-73(92)63-38-26-19-27-39-63/h16-59H,1-15H3/i28D,29D,30D,31D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,58D,59D.

What are the key properties of 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-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 1380.54 g/mol, XLogP of 22.75, 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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-(3,6-ditert-butyl-1,2,4,5,7,8-hexadeuteriocarbazol-9-yl)-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 177069033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).