4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine

C47H32N2S — CID 142491334

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
SMILESC=C/C=C(\C=C/C)c1cc(-c2ccccc2)nc(-c2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc3sc4ccccc4c23)n1
InChIInChI=1S/C47H32N2S/c1-3-14-30(15-4-2)41-29-42(31-16-6-5-7-17-31)49-47(48-41)46-33(26-27-44-45(46)39-22-12-13-23-43(39)50-44)32-24-25-38-36-20-9-8-18-34(36)35-19-10-11-21-37(35)40(38)28-32/h3-29H,1H2,2H3/b15-4-,30-14+
InChIKeyKTZWCWVBHDGSBP-YKMCUYIESA-N
MW656.85 g/mol
LogP13.45
Rot. Bonds6

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine (PubChem CID 142491334) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
PubChem CID142491334
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
SMILESC=C/C=C(\C=C/C)c1cc(-c2ccccc2)nc(-c2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc3sc4ccccc4c23)n1
InChIInChI=1S/C47H32N2S/c1-3-14-30(15-4-2)41-29-42(31-16-6-5-7-17-31)49-47(48-41)46-33(26-27-44-45(46)39-22-12-13-23-43(39)50-44)32-24-25-38-36-20-9-8-18-34(36)35-19-10-11-21-37(35)40(38)28-32/h3-29H,1H2,2H3/b15-4-,30-14+
InChIKeyKTZWCWVBHDGSBP-YKMCUYIESA-N
XLogP13.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 147282825
2,4-diphenyl-6-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 149499193
9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole
CID 118629813
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 118507992
2,4-diphenyl-6-[4-[1-(4-phenylphenyl)dibenzofuran-2-yl]phenyl]pyrimidine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(1-triphenylen-2-yldibenzothiophen-2-yl)phenyl]-1,3,5-triazine
CID 158043860
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 123919872
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
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
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
CID 138600123

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine (CID 142491334) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine is C=C/C=C(\C=C/C)c1cc(-c2ccccc2)nc(-c2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc3sc4ccccc4c23)n1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
The InChIKey is KTZWCWVBHDGSBP-YKMCUYIESA-N. The full InChI is InChI=1S/C47H32N2S/c1-3-14-30(15-4-2)41-29-42(31-16-6-5-7-17-31)49-47(48-41)46-33(26-27-44-45(46)39-22-12-13-23-43(39)50-44)32-24-25-38-36-20-9-8-18-34(36)35-19-10-11-21-37(35)40(38)28-32/h3-29H,1H2,2H3/b15-4-,30-14+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine has a molecular weight of 656.85 g/mol, XLogP of 13.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-2-(2-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine is sourced from PubChem (CID 142491334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).