18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene

C60H55BN2O — CID 174123530

About 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene

18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123530) has the molecular formula C60H55BN2O and a molecular weight of 830.93 g/mol. Its IUPAC name is 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123530
• Molecular Formula: C60H55BN2O
• Molecular Weight: 830.93 g/mol
• Exact Mass: 830.44
• IUPAC Name: 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4ccc5c(oc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc(c43)-c3cc(-c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C60H55BN2O/c1-58(2,3)41-25-28-44(29-26-41)63-52-32-24-40(38-18-12-10-13-19-38)34-48(52)49-36-43(60(7,8)9)37-53-55(49)61(63)50-31-30-46-45-22-16-17-23-54(45)64-57(46)56(50)62(53)51-33-27-42(59(4,5)6)35-47(51)39-20-14-11-15-21-39/h10-37H,1-9H3
• InChIKey: VLXHKZDGXLUDSC-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.93
LogP ≤ 5	15.52
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 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene (CID 174123530) is 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene is CC(C)(C)c1ccc(N2B3c4ccc5c(oc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc(c43)-c3cc(-c4ccccc4)ccc32)cc1.

What is the InChIKey of 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is VLXHKZDGXLUDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2O/c1-58(2,3)41-25-28-44(29-26-41)63-52-32-24-40(38-18-12-10-13-19-38)34-48(52)49-36-43(60(7,8)9)37-53-55(49)61(63)50-31-30-46-45-22-16-17-23-54(45)64-57(46)56(50)62(53)51-33-27-42(59(4,5)6)35-47(51)39-20-14-11-15-21-39/h10-37H,1-9H3.

What are the key properties of 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene?

18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 830.93 g/mol, XLogP of 15.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-23-phenyl-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).