7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol

C41H29N3O8 — CID 167402658

About 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol

7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol (PubChem CID 167402658) has the molecular formula C41H29N3O8 and a molecular weight of 691.70 g/mol. Its IUPAC name is 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol.

Molecular Properties

• Compound Name: 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol
• PubChem CID: 167402658
• Molecular Formula: C41H29N3O8
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.20
• IUPAC Name: 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol
• SMILES: Oc1c(O)c(O)c2c(O)c(C3C=Cc4c(oc5cc(C6N=C(c7ccccc7)NC(c7ccc8ccccc8c7)=N6)ccc45)C3)c(O)c(O)c2c1O
• InChI: InChI=1S/C41H29N3O8/c45-32-29(33(46)34(47)31-30(32)35(48)37(50)38(51)36(31)49)22-12-14-25-26-15-13-24(18-28(26)52-27(25)17-22)41-43-39(20-7-2-1-3-8-20)42-40(44-41)23-11-10-19-6-4-5-9-21(19)16-23/h1-16,18,22,41,45-51H,17H2,(H,42,43,44)
• InChIKey: ITPVOVPJUWPMOA-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 191.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol?

The IUPAC name of 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol (CID 167402658) is 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol.

What is the SMILES notation for 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol?

The canonical SMILES for 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol is Oc1c(O)c(O)c2c(O)c(C3C=Cc4c(oc5cc(C6N=C(c7ccccc7)NC(c7ccc8ccccc8c7)=N6)ccc45)C3)c(O)c(O)c2c1O.

What is the InChIKey of 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol?

The InChIKey is ITPVOVPJUWPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O8/c45-32-29(33(46)34(47)31-30(32)35(48)37(50)38(51)36(31)49)22-12-14-25-26-15-13-24(18-28(26)52-27(25)17-22)41-43-39(20-7-2-1-3-8-20)42-40(44-41)23-11-10-19-6-4-5-9-21(19)16-23/h1-16,18,22,41,45-51H,17H2,(H,42,43,44).

What are the key properties of 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol?

7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol has a molecular weight of 691.70 g/mol, XLogP of 7.53, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(2-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)-3,4-dihydrodibenzofuran-3-yl]naphthalene-1,2,3,4,5,6,8-heptol is sourced from PubChem (CID 167402658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).