17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene

C51H49BN2S — CID 174132546

About 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene

17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene (PubChem CID 174132546) has the molecular formula C51H49BN2S and a molecular weight of 732.85 g/mol. Its IUPAC name is 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
• PubChem CID: 174132546
• Molecular Formula: C51H49BN2S
• Molecular Weight: 732.85 g/mol
• Exact Mass: 732.37
• IUPAC Name: 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3sc4ccccc4c3c1-2
• InChI: InChI=1S/C51H49BN2S/c1-48(2,3)30-27-33-44-40(23-24-43-45(44)32-15-10-13-20-42(32)55-43)54(31-21-22-34-37(29-31)50(6,7)26-25-49(34,4)5)52-38-18-14-17-36-47(38)53(41(28-30)46(33)52)39-19-12-11-16-35(39)51(36,8)9/h10-24,27-29H,25-26H2,1-9H3
• InChIKey: FPCUUYHQKNSKDD-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.85
LogP ≤ 5	13.05
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-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

The IUPAC name of 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene (CID 174132546) is 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene.

What is the SMILES notation for 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

The canonical SMILES for 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene is CC(C)(C)c1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3sc4ccccc4c3c1-2.

What is the InChIKey of 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

The InChIKey is FPCUUYHQKNSKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49BN2S/c1-48(2,3)30-27-33-44-40(23-24-43-45(44)32-15-10-13-20-42(32)55-43)54(31-21-22-34-37(29-31)50(6,7)26-25-49(34,4)5)52-38-18-14-17-36-47(38)53(41(28-30)46(33)52)39-19-12-11-16-35(39)51(36,8)9/h10-24,27-29H,25-26H2,1-9H3.

What are the key properties of 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene has a molecular weight of 732.85 g/mol, XLogP of 13.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-7,7-dimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene is sourced from PubChem (CID 174132546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).