16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol

C54H36B2N2O2 — CID 177294032

About 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol

16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol (PubChem CID 177294032) has the molecular formula C54H36B2N2O2 and a molecular weight of 766.52 g/mol. Its IUPAC name is 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol.

Molecular Properties

• Compound Name: 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol
• PubChem CID: 177294032
• Molecular Formula: C54H36B2N2O2
• Molecular Weight: 766.52 g/mol
• Exact Mass: 766.30
• IUPAC Name: 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2ccc3c4ccc5cccc6c5c4c4c5c7c(c(O)c4c3n2)Oc2ccccc2B7c2ccccc2B65)c1
• InChI: InChI=1S/C54H36B2N2O2/c1-54(2,3)35-27-33(26-34(28-35)43-29-32(24-25-57-43)30-12-5-4-6-13-30)42-23-22-37-36-21-20-31-14-11-18-41-45(31)46(36)47-48(51(37)58-42)52(59)53-50-49(47)56(41)39-16-8-7-15-38(39)55(50)40-17-9-10-19-44(40)60-53/h4-29,59H,1-3H3
• InChIKey: LTJZLPQZRZTJPM-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.52
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol?

The IUPAC name of 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol (CID 177294032) is 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol.

What is the SMILES notation for 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol?

The canonical SMILES for 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2ccc3c4ccc5cccc6c5c4c4c5c7c(c(O)c4c3n2)Oc2ccccc2B7c2ccccc2B65)c1.

What is the InChIKey of 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol?

The InChIKey is LTJZLPQZRZTJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36B2N2O2/c1-54(2,3)35-27-33(26-34(28-35)43-29-32(24-25-57-43)30-12-5-4-6-13-30)42-23-22-37-36-21-20-31-14-11-18-41-45(31)46(36)47-48(51(37)58-42)52(59)53-50-49(47)56(41)39-16-8-7-15-38(39)55(50)40-17-9-10-19-44(40)60-53/h4-29,59H,1-3H3.

What are the key properties of 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol?

16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol has a molecular weight of 766.52 g/mol, XLogP of 8.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-22-oxa-17-aza-29,36-diboradecacyclo[19.15.1.02,19.03,12.04,9.05,36.013,18.023,28.029,37.030,35]heptatriaconta-1(37),2,4,6,8,10,12,14,16,18,20,23,25,27,30,32,34-heptadecaen-20-ol is sourced from PubChem (CID 177294032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).