17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene

C66H55BN2OS — CID 174140755

About 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene

17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene (PubChem CID 174140755) has the molecular formula C66H55BN2OS and a molecular weight of 935.06 g/mol. Its IUPAC name is 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene.

Molecular Properties

• Compound Name: 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene
• PubChem CID: 174140755
• Molecular Formula: C66H55BN2OS
• Molecular Weight: 935.06 g/mol
• Exact Mass: 934.41
• IUPAC Name: 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4oc5ccccc5c4cc3B3c4c1cc1c(c4-c4cccc5c4N3c3ccccc3S5(c3ccccc3)c3ccccc3)C(C)(C)c3ccccc3-1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C66H55BN2OS/c1-40-35-49-50(65(4,5)34-33-64(49,2)3)38-53(40)68-54-39-57-46(44-26-15-18-30-56(44)70-57)36-51(54)67-62-55(68)37-47-43-25-14-16-28-48(43)66(6,7)61(47)60(62)45-27-20-32-59-63(45)69(67)52-29-17-19-31-58(52)71(59,41-21-10-8-11-22-41)42-23-12-9-13-24-42/h8-32,35-39H,33-34H2,1-7H3
• InChIKey: DRZAVWQNTKVOGK-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.06
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene?

The IUPAC name of 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene (CID 174140755) is 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene.

What is the SMILES notation for 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene?

The canonical SMILES for 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene is Cc1cc2c(cc1N1c3cc4oc5ccccc5c4cc3B3c4c1cc1c(c4-c4cccc5c4N3c3ccccc3S5(c3ccccc3)c3ccccc3)C(C)(C)c3ccccc3-1)C(C)(C)CCC2(C)C.

What is the InChIKey of 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene?

The InChIKey is DRZAVWQNTKVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BN2OS/c1-40-35-49-50(65(4,5)34-33-64(49,2)3)38-53(40)68-54-39-57-46(44-26-15-18-30-56(44)70-57)36-51(54)67-62-55(68)37-47-43-25-14-16-28-48(43)66(6,7)61(47)60(62)45-27-20-32-59-63(45)69(67)52-29-17-19-31-58(52)71(59,41-21-10-8-11-22-41)42-23-12-9-13-24-42/h8-32,35-39H,33-34H2,1-7H3.

What are the key properties of 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene?

17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene has a molecular weight of 935.06 g/mol, XLogP of 16.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,17-dimethyl-27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-31-oxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,38.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28,30(38),32,34,36,39-octadecaene is sourced from PubChem (CID 174140755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).