27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene

C63H49BN2O3S — CID 174140824

About 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene

27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene (PubChem CID 174140824) has the molecular formula C63H49BN2O3S and a molecular weight of 924.98 g/mol. Its IUPAC name is 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene.

Molecular Properties

• Compound Name: 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene
• PubChem CID: 174140824
• Molecular Formula: C63H49BN2O3S
• Molecular Weight: 924.98 g/mol
• Exact Mass: 924.36
• IUPAC Name: 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(oc6ccccc61)c5-c1cccc5c1N3c1ccccc1S5(c1ccccc1)c1ccccc1)Oc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H49BN2O3S/c1-38-33-44-45(63(4,5)32-31-62(44,2)3)35-48(38)65-49-37-55-54(67-52-27-15-16-28-53(52)68-55)36-46(49)64-59-50(65)34-43-41-23-12-14-26-51(41)69-61(43)58(59)42-24-18-30-57-60(42)66(64)47-25-13-17-29-56(47)70(57,39-19-8-6-9-20-39)40-21-10-7-11-22-40/h6-30,33-37H,31-32H2,1-5H3
• InChIKey: SVHJXJXPPNXHTL-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.98
LogP ≤ 5	16.50
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 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene?

The IUPAC name of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene (CID 174140824) is 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene.

What is the SMILES notation for 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene?

The canonical SMILES for 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(oc6ccccc61)c5-c1cccc5c1N3c1ccccc1S5(c1ccccc1)c1ccccc1)Oc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene?

The InChIKey is SVHJXJXPPNXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49BN2O3S/c1-38-33-44-45(63(4,5)32-31-62(44,2)3)35-48(38)65-49-37-55-54(67-52-27-15-16-28-53(52)68-55)36-46(49)64-59-50(65)34-43-41-23-12-14-26-51(41)69-61(43)58(59)42-24-18-30-57-60(42)66(64)47-25-13-17-29-56(47)70(57,39-19-8-6-9-20-39)40-21-10-7-11-22-40/h6-30,33-37H,31-32H2,1-5H3.

What are the key properties of 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene?

27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene has a molecular weight of 924.98 g/mol, XLogP of 16.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene is sourced from PubChem (CID 174140824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).