30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene

C63H48BN7 — CID 176875900

About 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene

30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene (PubChem CID 176875900) has the molecular formula C63H48BN7 and a molecular weight of 913.94 g/mol. Its IUPAC name is 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene.

Molecular Properties

• Compound Name: 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
• PubChem CID: 176875900
• Molecular Formula: C63H48BN7
• Molecular Weight: 913.94 g/mol
• Exact Mass: 913.41
• IUPAC Name: 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2nc(-c5cccnc5)nc(-c5cccnc5)n2)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1
• InChI: InChI=1S/C63H48BN7/c1-62(2,3)40-22-25-42(26-23-40)70-51-28-24-41(63(4,5)6)34-50(51)64-49-21-11-20-48-56-52(29-27-47-45-18-8-7-16-43(45)44-17-9-10-19-46(44)55(47)56)71(58(48)49)54-33-39(32-53(70)57(54)64)61-68-59(37-14-12-30-65-35-37)67-60(69-61)38-15-13-31-66-36-38/h7-36H,1-6H3
• InChIKey: YMJNJHFDBOERAX-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 72.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.94
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

The IUPAC name of 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene (CID 176875900) is 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene.

What is the SMILES notation for 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

The canonical SMILES for 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2nc(-c5cccnc5)nc(-c5cccnc5)n2)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1.

What is the InChIKey of 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

The InChIKey is YMJNJHFDBOERAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48BN7/c1-62(2,3)40-22-25-42(26-23-40)70-51-28-24-41(63(4,5)6)34-50(51)64-49-21-11-20-48-56-52(29-27-47-45-18-8-7-16-43(45)44-17-9-10-19-46(44)55(47)56)71(58(48)49)54-33-39(32-53(70)57(54)64)61-68-59(37-14-12-30-65-35-37)67-60(69-61)38-15-13-31-66-36-38/h7-36H,1-6H3.

What are the key properties of 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene has a molecular weight of 913.94 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene is sourced from PubChem (CID 176875900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).