2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine

C41H41N3O2 — CID 176533506

IUPAC2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2=CC=CC3OC4=C(CCCC4)C23)C(C2=NC(c3ccc4c(c3)C=CCC4)N=C(C3=CC=CC4OC5CCCC5C34)N2)C=1
InChIInChI=1S/C41H41N3O2/c1-2-10-25-23-26(22-21-24(25)9-1)39-42-40(44-41(43-39)32-16-8-20-36-38(32)31-15-7-18-34(31)46-36)29-14-5-12-27(29)28-13-6-19-35-37(28)30-11-3-4-17-33(30)45-35/h2,6,8,10,12-14,16,19-23,27,29,31,34-39H,1,3-4,7,9,11,15,17-18H2,(H,42,43,44)
InChIKeyCPXNEPSDXDXPCP-UHFFFAOYSA-N
MW607.80 g/mol
LogP8.02
Rot. Bonds4

About 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine

2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 176533506) has the molecular formula C41H41N3O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine
PubChem CID176533506
Molecular FormulaC41H41N3O2
Molecular Weight607.80 g/mol
Exact Mass607.32
IUPAC Name2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2=CC=CC3OC4=C(CCCC4)C23)C(C2=NC(c3ccc4c(c3)C=CCC4)N=C(C3=CC=CC4OC5CCCC5C34)N2)C=1
InChIInChI=1S/C41H41N3O2/c1-2-10-25-23-26(22-21-24(25)9-1)39-42-40(44-41(43-39)32-16-8-20-36-38(32)31-15-7-18-34(31)46-36)29-14-5-12-27(29)28-13-6-19-35-37(28)30-11-3-4-17-33(30)45-35/h2,6,8,10,12-14,16,19-23,27,29,31,34-39H,1,3-4,7,9,11,15,17-18H2,(H,42,43,44)
InChIKeyCPXNEPSDXDXPCP-UHFFFAOYSA-N
XLogP8.02
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine (CID 176533506) is 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine is C1=CC(C2=CC=CC3OC4=C(CCCC4)C23)C(C2=NC(c3ccc4c(c3)C=CCC4)N=C(C3=CC=CC4OC5CCCC5C34)N2)C=1.
What is the InChIKey of 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is CPXNEPSDXDXPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O2/c1-2-10-25-23-26(22-21-24(25)9-1)39-42-40(44-41(43-39)32-16-8-20-36-38(32)31-15-7-18-34(31)46-36)29-14-5-12-27(29)28-13-6-19-35-37(28)30-11-3-4-17-33(30)45-35/h2,6,8,10,12-14,16,19-23,27,29,31,34-39H,1,3-4,7,9,11,15,17-18H2,(H,42,43,44).
What are the key properties of 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine?
2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 607.80 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-8-yl)-6-[5-(4a,6,7,8,9,9b-hexahydrodibenzofuran-1-yl)cyclopenta-2,3-dien-1-yl]-4-(5,6-dihydronaphthalen-2-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 176533506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).