18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene

C58H59BN2OS — CID 168794655

About 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene

18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene (PubChem CID 168794655) has the molecular formula C58H59BN2OS and a molecular weight of 843.00 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene
• PubChem CID: 168794655
• Molecular Formula: C58H59BN2OS
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.44
• IUPAC Name: 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4c(ccc5oc6ccccc6c54)c32)cc1
• InChI: InChI=1S/C58H59BN2OS/c1-54(2,3)34-19-21-35(22-20-34)61-45-17-14-16-44-50(45)59(53-51(61)38-24-26-48-49(52(38)63-53)37-15-12-13-18-47(37)62-48)43-32-41-42(58(10,11)30-29-57(41,8)9)33-46(43)60(44)36-23-25-39-40(31-36)56(6,7)28-27-55(39,4)5/h12-26,31-33H,27-30H2,1-11H3
• InChIKey: QZEUGRHHOLQKDA-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	14.88
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 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene?

The IUPAC name of 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene (CID 168794655) is 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4c(ccc5oc6ccccc6c54)c32)cc1.

What is the InChIKey of 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene?

The InChIKey is QZEUGRHHOLQKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2OS/c1-54(2,3)34-19-21-35(22-20-34)61-45-17-14-16-44-50(45)59(53-51(61)38-24-26-48-49(52(38)63-53)37-15-12-13-18-47(37)62-48)43-32-41-42(58(10,11)30-29-57(41,8)9)33-46(43)60(44)36-23-25-39-40(31-36)56(6,7)28-27-55(39,4)5/h12-26,31-33H,27-30H2,1-11H3.

What are the key properties of 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene?

18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene has a molecular weight of 843.00 g/mol, XLogP of 14.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-28,28,31,31-tetramethyl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-oxa-3-thia-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.027,32]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19(35),20,22,25,27(32),33-tridecaene is sourced from PubChem (CID 168794655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).