15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene

C58H40BN3S — CID 176813476

About 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene

15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene (PubChem CID 176813476) has the molecular formula C58H40BN3S and a molecular weight of 821.86 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene
• PubChem CID: 176813476
• Molecular Formula: C58H40BN3S
• Molecular Weight: 821.86 g/mol
• Exact Mass: 821.30
• IUPAC Name: 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1ccc(-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C58H40BN3S/c1-58(2,3)39-33-50-53-51(34-39)62-48-24-12-21-44-43-19-9-10-23-47(43)61(54(44)48)49-25-13-22-46(56(49)62)59(53)57-55(45-32-38(28-31-52(45)63-57)35-14-5-4-6-15-35)60(50)40-29-26-37(27-30-40)42-20-11-17-36-16-7-8-18-41(36)42/h4-34H,1-3H3
• InChIKey: RLRUOXRNFKLAKJ-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.86
LogP ≤ 5	14.18
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 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

The IUPAC name of 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene (CID 176813476) is 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene.

What is the SMILES notation for 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

The canonical SMILES for 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4-n4c5ccccc5c5cccc1c54)B3c1sc3ccc(-c4ccccc4)cc3c1N2c1ccc(-c2cccc3ccccc23)cc1.

What is the InChIKey of 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

The InChIKey is RLRUOXRNFKLAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40BN3S/c1-58(2,3)39-33-50-53-51(34-39)62-48-24-12-21-44-43-19-9-10-23-47(43)61(54(44)48)49-25-13-22-46(56(49)62)59(53)57-55(45-32-38(28-31-52(45)63-57)35-14-5-4-6-15-35)60(50)40-29-26-37(27-30-40)42-20-11-17-36-16-7-8-18-41(36)42/h4-34H,1-3H3.

What are the key properties of 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene?

15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene has a molecular weight of 821.86 g/mol, XLogP of 14.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-naphthalen-1-ylphenyl)-8-phenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaene is sourced from PubChem (CID 176813476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).