2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine

C45H31N3OS — CID 156706459

IUPAC2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
SMILESC/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6cccc7sc8ccccc8c67)cc5c34)c2)n1
InChIInChI=1S/C45H31N3OS/c1-3-13-28(4-2)43-46-44(29-14-6-5-7-15-29)48-45(47-43)32-17-10-16-30(26-32)33-19-11-21-38-41(33)36-27-31(24-25-37(36)49-38)34-20-12-23-40-42(34)35-18-8-9-22-39(35)50-40/h3-27H,1-2H3/b13-3-,28-4+
InChIKeyKYEDKEXOXADQKG-XPLAKSRISA-N
MW661.83 g/mol
LogP12.79
Rot. Bonds6

About 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine

2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 156706459) has the molecular formula C45H31N3OS and a molecular weight of 661.83 g/mol. Its IUPAC name is 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
PubChem CID156706459
Molecular FormulaC45H31N3OS
Molecular Weight661.83 g/mol
Exact Mass661.22
IUPAC Name2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
SMILESC/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6cccc7sc8ccccc8c67)cc5c34)c2)n1
InChIInChI=1S/C45H31N3OS/c1-3-13-28(4-2)43-46-44(29-14-6-5-7-15-29)48-45(47-43)32-17-10-16-30(26-32)33-19-11-21-38-41(33)36-27-31(24-25-37(36)49-38)34-20-12-23-40-42(34)35-18-8-9-22-39(35)50-40/h3-27H,1-2H3/b13-3-,28-4+
InChIKeyKYEDKEXOXADQKG-XPLAKSRISA-N
XLogP12.79
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 154647033
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198900
ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 166096969
ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 154647032
2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198711
2-[3,5-bis(3-dibenzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(3-dibenzothiophen-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158143697
2-(3-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 166743455
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170363880
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine (CID 156706459) is 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine is C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6cccc7sc8ccccc8c67)cc5c34)c2)n1.
What is the InChIKey of 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is KYEDKEXOXADQKG-XPLAKSRISA-N. The full InChI is InChI=1S/C45H31N3OS/c1-3-13-28(4-2)43-46-44(29-14-6-5-7-15-29)48-45(47-43)32-17-10-16-30(26-32)33-19-11-21-38-41(33)36-27-31(24-25-37(36)49-38)34-20-12-23-40-42(34)35-18-8-9-22-39(35)50-40/h3-27H,1-2H3/b13-3-,28-4+.
What are the key properties of 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?
2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 661.83 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 156706459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).