bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)

C120H104N12O8 — CID 158336766

About bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)

bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol) (PubChem CID 158336766) has the molecular formula C120H104N12O8 and a molecular weight of 1842.23 g/mol. Its IUPAC name is bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol).

Molecular Properties

• Compound Name: bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)
• PubChem CID: 158336766
• Molecular Formula: C120H104N12O8
• Molecular Weight: 1842.23 g/mol
• Exact Mass: 1840.81
• IUPAC Name: bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)
• SMILES: COc1ccc2c(c1)CCc1c-2nc(Cc2ccccc2)c2nc(Cc3ccc(C)cc3)c(O)n12.COc1ccc2c(c1)CCc1c-2nc(Cc2ccccc2)c2nc(Cc3ccc(C)cc3)c(O)n12.COc1ccc2c(ccc3c2nc(Cc2ccccc2)c2nc(Cc4ccc(C)cc4)c(O)n23)c1.COc1ccc2c(ccc3c2nc(Cc2ccccc2)c2nc(Cc4ccc(C)cc4)c(O)n23)c1
• InChI: InChI=1S/2C30H27N3O2.2C30H25N3O2/c4*1-19-8-10-21(11-9-19)17-26-30(34)33-27-15-12-22-18-23(35-2)13-14-24(22)28(27)31-25(29(33)32-26)16-20-6-4-3-5-7-20/h2*3-11,13-14,18,34H,12,15-17H2,1-2H3;2*3-15,18,34H,16-17H2,1-2H3
• InChIKey: JYHKEKBZQVPGPM-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 238.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.23
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)?

The IUPAC name of bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol) (CID 158336766) is bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol).

What is the SMILES notation for bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)?

The canonical SMILES for bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol) is COc1ccc2c(c1)CCc1c-2nc(Cc2ccccc2)c2nc(Cc3ccc(C)cc3)c(O)n12.COc1ccc2c(c1)CCc1c-2nc(Cc2ccccc2)c2nc(Cc3ccc(C)cc3)c(O)n12.COc1ccc2c(ccc3c2nc(Cc2ccccc2)c2nc(Cc4ccc(C)cc4)c(O)n23)c1.COc1ccc2c(ccc3c2nc(Cc2ccccc2)c2nc(Cc4ccc(C)cc4)c(O)n23)c1.

What is the InChIKey of bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)?

The InChIKey is JYHKEKBZQVPGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H27N3O2.2C30H25N3O2/c4*1-19-8-10-21(11-9-19)17-26-30(34)33-27-15-12-22-18-23(35-2)13-14-24(22)28(27)31-25(29(33)32-26)16-20-6-4-3-5-7-20/h2*3-11,13-14,18,34H,12,15-17H2,1-2H3;2*3-15,18,34H,16-17H2,1-2H3.

What are the key properties of bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol)?

bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol) has a molecular weight of 1842.23 g/mol, XLogP of 23.88, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-12-ol);bis(16-benzyl-5-methoxy-13-[(4-methylphenyl)methyl]-11,14,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-12-ol) is sourced from PubChem (CID 158336766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).