4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine

C48H34N2 — CID 144884684

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESC=C/C=C(\C=C/C)c1nc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)nc2c1Cc1ccccc1-2
InChIInChI=1S/C48H34N2/c1-3-13-31(14-4-2)46-45-30-36-15-5-6-20-38(36)47(45)50-48(49-46)37-19-12-18-34(28-37)32-16-11-17-33(27-32)35-25-26-43-41-23-8-7-21-39(41)40-22-9-10-24-42(40)44(43)29-35/h3-29H,1,30H2,2H3/b14-4-,31-13+
InChIKeyKDKZTGRJXLDRLK-IOIRONQMSA-N
MW638.81 g/mol
LogP12.65
Rot. Bonds6

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine (PubChem CID 144884684) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
PubChem CID144884684
Molecular FormulaC48H34N2
Molecular Weight638.81 g/mol
Exact Mass638.27
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
SMILESC=C/C=C(\C=C/C)c1nc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)nc2c1Cc1ccccc1-2
InChIInChI=1S/C48H34N2/c1-3-13-31(14-4-2)46-45-30-36-15-5-6-20-38(36)47(45)50-48(49-46)37-19-12-18-34(28-37)32-16-11-17-33(27-32)35-25-26-43-41-23-8-7-21-39(41)40-22-9-10-24-42(40)44(43)29-35/h3-29H,1,30H2,2H3/b14-4-,31-13+
InChIKeyKDKZTGRJXLDRLK-IOIRONQMSA-N
XLogP12.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 144884682
2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167152146
2,4-diphenyl-8-(8-triphenylen-2-yldibenzofuran-2-yl)-5H-indeno[1,2-d]pyrimidine
CID 163218406
4-(4-phenyl-5H-indeno[1,2-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469722
2-[3-[1-[3-(4-phenylphenyl)phenyl]-9H-fluoren-3-yl]phenyl]triphenylene
CID 159018223
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 155306754
2-[4-[1-[4-[5-cyano-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]-1-phenylethyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylpyrimidine-5-carbonitrile
CID 130392455
2-[3-(9H-fluoren-1-yl)-5-phenylphenyl]triphenylene;2-[3-(9H-fluoren-1-yl)phenyl]triphenylene;2-(9H-fluoren-1-yl)triphenylene;2-[3-(8-phenyl-9H-fluoren-1-yl)phenyl]triphenylene
CID 160799240
2-[4-[10-(9H-fluoren-3-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155198239
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine (CID 144884684) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine is C=C/C=C(\C=C/C)c1nc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)nc2c1Cc1ccccc1-2.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
The InChIKey is KDKZTGRJXLDRLK-IOIRONQMSA-N. The full InChI is InChI=1S/C48H34N2/c1-3-13-31(14-4-2)46-45-30-36-15-5-6-20-38(36)47(45)50-48(49-46)37-19-12-18-34(28-37)32-16-11-17-33(27-32)35-25-26-43-41-23-8-7-21-39(41)40-22-9-10-24-42(40)44(43)29-35/h3-29H,1,30H2,2H3/b14-4-,31-13+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine has a molecular weight of 638.81 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-5H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 144884684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).