2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole

C39H31FN4S — CID 71007486

IUPAC2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole
SMILESFc1ccc2c(c1)c1ccc(-c3cccc4c3SC3CCC=CC43)cc1n2-c1nc(C2=CC=CCC2)nc(C2C=CC=CC2)n1
InChIInChI=1S/C39H31FN4S/c40-27-19-21-33-32(23-27)29-20-18-26(28-15-9-16-31-30-14-7-8-17-35(30)45-36(28)31)22-34(29)44(33)39-42-37(24-10-3-1-4-11-24)41-38(43-39)25-12-5-2-6-13-25/h1-5,7,9-10,12,14-16,18-24,30,35H,6,8,11,13,17H2
InChIKeyQXANSQVOYLYHNL-UHFFFAOYSA-N
MW606.77 g/mol
LogP10.02
Rot. Bonds4

About 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole

2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole (PubChem CID 71007486) has the molecular formula C39H31FN4S and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole.

Molecular Properties

Compound Name2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole
PubChem CID71007486
Molecular FormulaC39H31FN4S
Molecular Weight606.77 g/mol
Exact Mass606.23
IUPAC Name2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole
SMILESFc1ccc2c(c1)c1ccc(-c3cccc4c3SC3CCC=CC43)cc1n2-c1nc(C2=CC=CCC2)nc(C2C=CC=CC2)n1
InChIInChI=1S/C39H31FN4S/c40-27-19-21-33-32(23-27)29-20-18-26(28-15-9-16-31-30-14-7-8-17-35(30)45-36(28)31)22-34(29)44(33)39-42-37(24-10-3-1-4-11-24)41-38(43-39)25-12-5-2-6-13-25/h1-5,7,9-10,12,14-16,18-24,30,35H,6,8,11,13,17H2
InChIKeyQXANSQVOYLYHNL-UHFFFAOYSA-N
XLogP10.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole?
The IUPAC name of 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole (CID 71007486) is 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole.
What is the SMILES notation for 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole?
The canonical SMILES for 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole is Fc1ccc2c(c1)c1ccc(-c3cccc4c3SC3CCC=CC43)cc1n2-c1nc(C2=CC=CCC2)nc(C2C=CC=CC2)n1.
What is the InChIKey of 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole?
The InChIKey is QXANSQVOYLYHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN4S/c40-27-19-21-33-32(23-27)29-20-18-26(28-15-9-16-31-30-14-7-8-17-35(30)45-36(28)31)22-34(29)44(33)39-42-37(24-10-3-1-4-11-24)41-38(43-39)25-12-5-2-6-13-25/h1-5,7,9-10,12,14-16,18-24,30,35H,6,8,11,13,17H2.
What are the key properties of 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole?
2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole has a molecular weight of 606.77 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5a,6,7,9a-tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole is sourced from PubChem (CID 71007486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).