6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine

C42H41N3 — CID 167056617

IUPAC6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine
SMILESCC1C=CC2c3ccccc3C3(C4=C(C=CCC4)C4=C3CC(C3N=C(c5ccccc5)N=C(C5C=CC=CC5)N3C)C=C4)C2C1
InChIInChI=1S/C42H41N3/c1-27-21-23-33-31-17-9-11-19-35(31)42(37(33)25-27)36-20-12-10-18-32(36)34-24-22-30(26-38(34)42)41-44-39(28-13-5-3-6-14-28)43-40(45(41)2)29-15-7-4-8-16-29/h3-11,13-15,17-19,21-24,27,29-30,33,37,41H,12,16,20,25-26H2,1-2H3
InChIKeyQOHQXPGYQVEIIQ-UHFFFAOYSA-N
MW587.81 g/mol
LogP9.02
Rot. Bonds3

About 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine

6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine (PubChem CID 167056617) has the molecular formula C42H41N3 and a molecular weight of 587.81 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine
PubChem CID167056617
Molecular FormulaC42H41N3
Molecular Weight587.81 g/mol
Exact Mass587.33
IUPAC Name6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine
SMILESCC1C=CC2c3ccccc3C3(C4=C(C=CCC4)C4=C3CC(C3N=C(c5ccccc5)N=C(C5C=CC=CC5)N3C)C=C4)C2C1
InChIInChI=1S/C42H41N3/c1-27-21-23-33-31-17-9-11-19-35(31)42(37(33)25-27)36-20-12-10-18-32(36)34-24-22-30(26-38(34)42)41-44-39(28-13-5-3-6-14-28)43-40(45(41)2)29-15-7-4-8-16-29/h3-11,13-15,17-19,21-24,27,29-30,33,37,41H,12,16,20,25-26H2,1-2H3
InChIKeyQOHQXPGYQVEIIQ-UHFFFAOYSA-N
XLogP9.02
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine?
The IUPAC name of 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine (CID 167056617) is 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine is CC1C=CC2c3ccccc3C3(C4=C(C=CCC4)C4=C3CC(C3N=C(c5ccccc5)N=C(C5C=CC=CC5)N3C)C=C4)C2C1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine?
The InChIKey is QOHQXPGYQVEIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3/c1-27-21-23-33-31-17-9-11-19-35(31)42(37(33)25-27)36-20-12-10-18-32(36)34-24-22-30(26-38(34)42)41-44-39(28-13-5-3-6-14-28)43-40(45(41)2)29-15-7-4-8-16-29/h3-11,13-15,17-19,21-24,27,29-30,33,37,41H,12,16,20,25-26H2,1-2H3.
What are the key properties of 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine?
6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine has a molecular weight of 587.81 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-yl-1-methyl-2-(2-methylspiro[1,2,4a,9a-tetrahydrofluorene-9,9'-1,2,7,8-tetrahydrofluorene]-2'-yl)-4-phenyl-2H-1,3,5-triazine is sourced from PubChem (CID 167056617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).