7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline

C42H28N4OS — CID 142519141

IUPAC7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline
SMILESC/C=c1\c(=C(/C)c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc7cccnc7c6)cccc5c34)n2)oc2ccccc12
InChIInChI=1S/C42H28N4OS/c1-3-29-31-15-7-8-19-35(31)47-38(29)25(2)40-44-41(27-12-5-4-6-13-27)46-42(45-40)33-18-10-20-36-37(33)32-17-9-16-30(39(32)48-36)28-22-21-26-14-11-23-43-34(26)24-28/h3-24H,1-2H3/b29-3-,38-25-
InChIKeyFQSJAPDSZBCBFC-JMVOIVRUSA-N
MW636.78 g/mol
LogP9.55
Rot. Bonds4

About 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline

7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline (PubChem CID 142519141) has the molecular formula C42H28N4OS and a molecular weight of 636.78 g/mol. Its IUPAC name is 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline.

Molecular Properties

Compound Name7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline
PubChem CID142519141
Molecular FormulaC42H28N4OS
Molecular Weight636.78 g/mol
Exact Mass636.20
IUPAC Name7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline
SMILESC/C=c1\c(=C(/C)c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc7cccnc7c6)cccc5c34)n2)oc2ccccc12
InChIInChI=1S/C42H28N4OS/c1-3-29-31-15-7-8-19-35(31)47-38(29)25(2)40-44-41(27-12-5-4-6-13-27)46-42(45-40)33-18-10-20-36-37(33)32-17-9-16-30(39(32)48-36)28-22-21-26-14-11-23-43-34(26)24-28/h3-24H,1-2H3/b29-3-,38-25-
InChIKeyFQSJAPDSZBCBFC-JMVOIVRUSA-N
XLogP9.55
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline with MolForge

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Related Compounds

2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyl-9,9a-dihydrodibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519334
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096713
3'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene];2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine;2-phenyl-4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine
CID 162054806
5-[6-[(4,6-Diphenyl-2-pyridinyl)oxy]-5-(trifluoromethyl)-2-pyridinyl]-8-methyl-2-phenylthieno[2,3-h]quinazoline
CID 165168056
7-Methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11418452
(11Z)-20-[4-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]phenyl]-10-methylidene-9-oxa-20-azatetracyclo[11.7.0.03,8.014,19]icosa-1(13),3,5,7,11,14,16,18-octaene
CID 89426642
9-[4-(4-Dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2-methyl-3-(2-phenoxyphenyl)carbazole
CID 117828427
2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine
CID 118081918
5-[6-Butyl-2,8-bis(9-methylxanthen-9-yl)dibenzothiophen-4-yl]-2,4-dimethylpyrimidine
CID 118264512
2,4-Dimethyl-5-[8-(9-methylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
CID 118264519
2,4-Dimethyl-5-[8-(9-methyl-2,7-diphenylxanthen-9-yl)dibenzothiophen-4-yl]pyrimidine
CID 118264531

Frequently Asked Questions

What is the IUPAC name of 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline?
The IUPAC name of 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline (CID 142519141) is 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline.
What is the SMILES notation for 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline?
The canonical SMILES for 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline is C/C=c1\c(=C(/C)c2nc(-c3ccccc3)nc(-c3cccc4sc5c(-c6ccc7cccnc7c6)cccc5c34)n2)oc2ccccc12.
What is the InChIKey of 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline?
The InChIKey is FQSJAPDSZBCBFC-JMVOIVRUSA-N. The full InChI is InChI=1S/C42H28N4OS/c1-3-29-31-15-7-8-19-35(31)47-38(29)25(2)40-44-41(27-12-5-4-6-13-27)46-42(45-40)33-18-10-20-36-37(33)32-17-9-16-30(39(32)48-36)28-22-21-26-14-11-23-43-34(26)24-28/h3-24H,1-2H3/b29-3-,38-25-.
What are the key properties of 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline?
7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline has a molecular weight of 636.78 g/mol, XLogP of 9.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9-[4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]quinoline is sourced from PubChem (CID 142519141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).