24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene

C61H49BN2S3 — CID 174137817

About 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene

24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene (PubChem CID 174137817) has the molecular formula C61H49BN2S3 and a molecular weight of 917.09 g/mol. Its IUPAC name is 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene.

Molecular Properties

• Compound Name: 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
• PubChem CID: 174137817
• Molecular Formula: C61H49BN2S3
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.32
• IUPAC Name: 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1ccccc1c5-c1cccc5c1N3c1ccccc1S5(c1ccccc1)c1ccccc1)Sc1ccccc1S4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C61H49BN2S3/c1-38-33-44-45(61(4,5)32-31-60(44,2)3)35-48(38)63-49-37-54-53(65-51-27-15-16-28-52(51)66-54)36-46(49)62-58-50(63)34-39-19-12-13-24-42(39)57(58)43-25-18-30-56-59(43)64(62)47-26-14-17-29-55(47)67(56,40-20-8-6-9-21-40)41-22-10-7-11-23-41/h6-30,33-37H,31-32H2,1-5H3
• InChIKey: JINZTXWXFVKOLF-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.09
LogP ≤ 5	16.47
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 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

The IUPAC name of 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene (CID 174137817) is 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene.

What is the SMILES notation for 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

The canonical SMILES for 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1ccccc1c5-c1cccc5c1N3c1ccccc1S5(c1ccccc1)c1ccccc1)Sc1ccccc1S4)C(C)(C)CCC2(C)C.

What is the InChIKey of 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

The InChIKey is JINZTXWXFVKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49BN2S3/c1-38-33-44-45(61(4,5)32-31-60(44,2)3)35-48(38)63-49-37-54-53(65-51-27-15-16-28-52(51)66-54)36-46(49)62-58-50(63)34-39-19-12-13-24-42(39)57(58)43-25-18-30-56-59(43)64(62)47-26-14-17-29-55(47)67(56,40-20-8-6-9-21-40)41-22-10-7-11-23-41/h6-30,33-37H,31-32H2,1-5H3.

What are the key properties of 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene has a molecular weight of 917.09 g/mol, XLogP of 16.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-9λ4,28,35-trithia-2,24-diaza-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene is sourced from PubChem (CID 174137817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).