2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine

C46H41N3 — CID 168908994

IUPAC2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)c1nc(C2=CC(C(C)(C)C)=CC3C2C2=C(C=CCC=C2)C32c3ccccc3-c3ccccc32)nc(-c2ccccc2)n1
InChIInChI=1S/C46H41N3/c1-6-18-30(19-7-2)42-47-43(31-20-10-8-11-21-31)49-44(48-42)36-28-32(45(3,4)5)29-40-41(36)35-24-12-9-13-25-39(35)46(40)37-26-16-14-22-33(37)34-23-15-17-27-38(34)46/h6-8,10-29,40-41H,1,9H2,2-5H3/b19-7-,30-18+
InChIKeyYYQUTNPPGFJJKY-DLUWUWSQSA-N
MW635.86 g/mol
LogP11.08
Rot. Bonds5

About 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine

2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine (PubChem CID 168908994) has the molecular formula C46H41N3 and a molecular weight of 635.86 g/mol. Its IUPAC name is 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
PubChem CID168908994
Molecular FormulaC46H41N3
Molecular Weight635.86 g/mol
Exact Mass635.33
IUPAC Name2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)c1nc(C2=CC(C(C)(C)C)=CC3C2C2=C(C=CCC=C2)C32c3ccccc3-c3ccccc32)nc(-c2ccccc2)n1
InChIInChI=1S/C46H41N3/c1-6-18-30(19-7-2)42-47-43(31-20-10-8-11-21-31)49-44(48-42)36-28-32(45(3,4)5)29-40-41(36)35-24-12-9-13-25-39(35)46(40)37-26-16-14-22-33(37)34-23-15-17-27-38(34)46/h6-8,10-29,40-41H,1,9H2,2-5H3/b19-7-,30-18+
InChIKeyYYQUTNPPGFJJKY-DLUWUWSQSA-N
XLogP11.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-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-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine (CID 168908994) is 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine is C=C/C=C(\C=C/C)c1nc(C2=CC(C(C)(C)C)=CC3C2C2=C(C=CCC=C2)C32c3ccccc3-c3ccccc32)nc(-c2ccccc2)n1.
What is the InChIKey of 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is YYQUTNPPGFJJKY-DLUWUWSQSA-N. The full InChI is InChI=1S/C46H41N3/c1-6-18-30(19-7-2)42-47-43(31-20-10-8-11-21-31)49-44(48-42)36-28-32(45(3,4)5)29-40-41(36)35-24-12-9-13-25-39(35)46(40)37-26-16-14-22-33(37)34-23-15-17-27-38(34)46/h6-8,10-29,40-41H,1,9H2,2-5H3/b19-7-,30-18+.
What are the key properties of 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine?
2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 635.86 g/mol, XLogP of 11.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylspiro[7,10a-dihydro-4aH-benzo[a]azulene-10,9'-fluorene]-4-yl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168908994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).