6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene

C53H53BN2S2 — CID 174125759

About 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene

6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene (PubChem CID 174125759) has the molecular formula C53H53BN2S2 and a molecular weight of 792.97 g/mol. Its IUPAC name is 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene.

Molecular Properties

• Compound Name: 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene
• PubChem CID: 174125759
• Molecular Formula: C53H53BN2S2
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.37
• IUPAC Name: 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(C(C)(C)C)cc51)-c1cccc5c6cc(C(C)(C)C)ccc6n3c15)Sc1ccccc1S4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C53H53BN2S2/c1-30-23-37-38(53(10,11)22-21-52(37,8)9)27-41(30)55-42-29-47-46(57-44-17-12-13-18-45(44)58-47)28-39(42)54-48-36(25-32(26-43(48)55)51(5,6)7)34-16-14-15-33-35-24-31(50(2,3)4)19-20-40(35)56(54)49(33)34/h12-20,23-29H,21-22H2,1-11H3
• InChIKey: BTAICCLGBWCQEF-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	14.08
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 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene?

The IUPAC name of 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene (CID 174125759) is 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene.

What is the SMILES notation for 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene?

The canonical SMILES for 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(C(C)(C)C)cc51)-c1cccc5c6cc(C(C)(C)C)ccc6n3c15)Sc1ccccc1S4)C(C)(C)CCC2(C)C.

What is the InChIKey of 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene?

The InChIKey is BTAICCLGBWCQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53BN2S2/c1-30-23-37-38(53(10,11)22-21-52(37,8)9)27-41(30)55-42-29-47-46(57-44-17-12-13-18-45(44)58-47)28-39(42)54-48-36(25-32(26-43(48)55)51(5,6)7)34-16-14-15-33-35-24-31(50(2,3)4)19-20-40(35)56(54)49(33)34/h12-20,23-29H,21-22H2,1-11H3.

What are the key properties of 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene?

6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene has a molecular weight of 792.97 g/mol, XLogP of 14.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,16-ditert-butyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23,30-dithia-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14(34),15,17,20,22(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 174125759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).