17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene

C48H50BNS — CID 174000070

About 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene

17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene (PubChem CID 174000070) has the molecular formula C48H50BNS and a molecular weight of 683.81 g/mol. Its IUPAC name is 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene
• PubChem CID: 174000070
• Molecular Formula: C48H50BNS
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.38
• IUPAC Name: 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene
• SMILES: Cc1ccc2c(c1)B1c3sc4cccc(C(C)(C)C)c4c3N(c3ccc(C(C)(C)C)cc3)c3cc(-c4cccc5c4CCCC5)cc(c31)C2(C)C
• InChI: InChI=1S/C48H50BNS/c1-29-20-25-36-39(26-29)49-43-38(48(36,8)9)27-31(35-17-12-15-30-14-10-11-16-34(30)35)28-40(43)50(33-23-21-32(22-24-33)46(2,3)4)44-42-37(47(5,6)7)18-13-19-41(42)51-45(44)49/h12-13,15,17-28H,10-11,14,16H2,1-9H3
• InChIKey: GTKITJGISNXWSU-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene?

The IUPAC name of 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene (CID 174000070) is 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene.

What is the SMILES notation for 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene?

The canonical SMILES for 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene is Cc1ccc2c(c1)B1c3sc4cccc(C(C)(C)C)c4c3N(c3ccc(C(C)(C)C)cc3)c3cc(-c4cccc5c4CCCC5)cc(c31)C2(C)C.

What is the InChIKey of 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene?

The InChIKey is GTKITJGISNXWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50BNS/c1-29-20-25-36-39(26-29)49-43-38(48(36,8)9)27-31(35-17-12-15-30-14-10-11-16-34(30)35)28-40(43)50(33-23-21-32(22-24-33)46(2,3)4)44-42-37(47(5,6)7)18-13-19-41(42)51-45(44)49/h12-13,15,17-28H,10-11,14,16H2,1-9H3.

What are the key properties of 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene?

17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene has a molecular weight of 683.81 g/mol, XLogP of 11.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-14-(4-tert-butylphenyl)-4,8,8-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaene is sourced from PubChem (CID 174000070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).