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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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

C96H77B2N3O2 — CID 177068962

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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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 177068962) has the molecular formula C96H77B2N3O2 and a molecular weight of 1350.46 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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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: 177068962
• Molecular Formula: C96H77B2N3O2
• Molecular Weight: 1350.46 g/mol
• Exact Mass: 1349.77
• 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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c([2H])c([2H])c3c(c2[2H])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/C96H77B2N3O2/c1-94(2,3)66-52-71(61-33-17-11-18-34-61)91(72(53-66)62-35-19-12-20-36-62)100-81-58-69(99-79-44-28-25-41-70(79)75-51-65(47-50-80(75)99)60-31-15-10-16-32-60)48-49-76(81)98-88-82(100)56-68(96(7,8)9)57-83(88)101(92-73(63-37-21-13-22-38-63)54-67(95(4,5)6)55-74(92)64-39-23-14-24-40-64)84-59-87-90-93(89(84)98)103-86-46-30-27-43-78(86)97(90)77-42-26-29-45-85(77)102-87/h10-59H,1-9H3/i10D,15D,16D,25D,26D,27D,28D,29D,30D,31D,32D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,58D,59D
• InChIKey: AMDAEMWUUUWQSO-HKRDPURBSA-N
• XLogP: 21.82
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1350.46
LogP ≤ 5	21.82
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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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 177068962) 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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c([2H])c([2H])c3c(c2[2H])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)-5,6,8,18,22,23,24,25,29,30,31,32-dodecadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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 AMDAEMWUUUWQSO-HKRDPURBSA-N. The full InChI is InChI=1S/C96H77B2N3O2/c1-94(2,3)66-52-71(61-33-17-11-18-34-61)91(72(53-66)62-35-19-12-20-36-62)100-81-58-69(99-79-44-28-25-41-70(79)75-51-65(47-50-80(75)99)60-31-15-10-16-32-60)48-49-76(81)98-88-82(100)56-68(96(7,8)9)57-83(88)101(92-73(63-37-21-13-22-38-63)54-67(95(4,5)6)55-74(92)64-39-23-14-24-40-64)84-59-87-90-93(89(84)98)103-86-46-30-27-43-78(86)97(90)77-42-26-29-45-85(77)102-87/h10-59H,1-9H3/i10D,15D,16D,25D,26D,27D,28D,29D,30D,31D,32D,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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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 1350.46 g/mol, XLogP of 21.82, 8 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-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-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 177068962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).