4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene

C37H33NO — CID 137397705

IUPAC4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene
SMILESC1=CCCC(c2ccc(N3c4ccc(C5=CC=C6OC7C=CC=CC7C6C5)cc4C45C=CC(CC34)C5)cc2)=C1
InChIInChI=1S/C37H33NO/c1-2-6-25(7-3-1)26-10-14-29(15-11-26)38-33-16-12-28(22-32(33)37-19-18-24(23-37)20-36(37)38)27-13-17-35-31(21-27)30-8-4-5-9-34(30)39-35/h1-2,4-6,8-19,22,24,30-31,34,36H,3,7,20-21,23H2
InChIKeyZTJYXJRLQZAUNP-UHFFFAOYSA-N
MW507.68 g/mol
LogP8.59
Rot. Bonds3

About 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene

4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene (PubChem CID 137397705) has the molecular formula C37H33NO and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene.

Molecular Properties

Compound Name4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene
PubChem CID137397705
Molecular FormulaC37H33NO
Molecular Weight507.68 g/mol
Exact Mass507.26
IUPAC Name4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene
SMILESC1=CCCC(c2ccc(N3c4ccc(C5=CC=C6OC7C=CC=CC7C6C5)cc4C45C=CC(CC34)C5)cc2)=C1
InChIInChI=1S/C37H33NO/c1-2-6-25(7-3-1)26-10-14-29(15-11-26)38-33-16-12-28(22-32(33)37-19-18-24(23-37)20-36(37)38)27-13-17-35-31(21-27)30-8-4-5-9-34(30)39-35/h1-2,4-6,8-19,22,24,30-31,34,36H,3,7,20-21,23H2
InChIKeyZTJYXJRLQZAUNP-UHFFFAOYSA-N
XLogP8.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene?
The IUPAC name of 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene (CID 137397705) is 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene.
What is the SMILES notation for 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene?
The canonical SMILES for 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene is C1=CCCC(c2ccc(N3c4ccc(C5=CC=C6OC7C=CC=CC7C6C5)cc4C45C=CC(CC34)C5)cc2)=C1.
What is the InChIKey of 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene?
The InChIKey is ZTJYXJRLQZAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33NO/c1-2-6-25(7-3-1)26-10-14-29(15-11-26)38-33-16-12-28(22-32(33)37-19-18-24(23-37)20-36(37)38)27-13-17-35-31(21-27)30-8-4-5-9-34(30)39-35/h1-2,4-6,8-19,22,24,30-31,34,36H,3,7,20-21,23H2.
What are the key properties of 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene?
4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene has a molecular weight of 507.68 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-8-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-azatetracyclo[9.2.1.01,9.02,7]tetradeca-2(7),3,5,12-tetraene is sourced from PubChem (CID 137397705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).