4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane

C52H48N2 — CID 145384272

IUPAC4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane
SMILESC=C/C=C\C=C(/C=C(\C=C\C=C\C)c1ccc2c(c1)-c1ccccc1C2(C)C)c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC
InChIInChI=1S/C50H42N2.C2H6/c1-5-7-11-23-40(41-31-32-46-44(34-41)43-25-17-18-26-45(43)50(46,3)4)33-42(24-12-8-6-2)48-35-47(51-49(52-48)39-21-15-10-16-22-39)38-29-27-37(28-30-38)36-19-13-9-14-20-36;1-2/h5-35H,2H2,1,3-4H3;1-2H3/b7-5+,12-8-,23-11+,40-33+,42-24+;
InChIKeyYPUIBELONOTFKM-YZXBWEJRSA-N
MW700.97 g/mol
LogP14.15
Rot. Bonds10

About 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane

4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane (PubChem CID 145384272) has the molecular formula C52H48N2 and a molecular weight of 700.97 g/mol. Its IUPAC name is 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane.

Molecular Properties

Compound Name4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane
PubChem CID145384272
Molecular FormulaC52H48N2
Molecular Weight700.97 g/mol
Exact Mass700.38
IUPAC Name4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane
SMILESC=C/C=C\C=C(/C=C(\C=C\C=C\C)c1ccc2c(c1)-c1ccccc1C2(C)C)c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC
InChIInChI=1S/C50H42N2.C2H6/c1-5-7-11-23-40(41-31-32-46-44(34-41)43-25-17-18-26-45(43)50(46,3)4)33-42(24-12-8-6-2)48-35-47(51-49(52-48)39-21-15-10-16-22-39)38-29-27-37(28-30-38)36-19-13-9-14-20-36;1-2/h5-35H,2H2,1,3-4H3;1-2H3/b7-5+,12-8-,23-11+,40-33+,42-24+;
InChIKeyYPUIBELONOTFKM-YZXBWEJRSA-N
XLogP14.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
CID 121257964
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 167344610
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
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
CID 167178155
2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
CID 146497769
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 167344491
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 139376554

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane?
The IUPAC name of 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane (CID 145384272) is 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane.
What is the SMILES notation for 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane?
The canonical SMILES for 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane is C=C/C=C\C=C(/C=C(\C=C\C=C\C)c1ccc2c(c1)-c1ccccc1C2(C)C)c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.CC.
What is the InChIKey of 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane?
The InChIKey is YPUIBELONOTFKM-YZXBWEJRSA-N. The full InChI is InChI=1S/C50H42N2.C2H6/c1-5-7-11-23-40(41-31-32-46-44(34-41)43-25-17-18-26-45(43)50(46,3)4)33-42(24-12-8-6-2)48-35-47(51-49(52-48)39-21-15-10-16-22-39)38-29-27-37(28-30-38)36-19-13-9-14-20-36;1-2/h5-35H,2H2,1,3-4H3;1-2H3/b7-5+,12-8-,23-11+,40-33+,42-24+;.
What are the key properties of 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane?
4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane has a molecular weight of 700.97 g/mol, XLogP of 14.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane is sourced from PubChem (CID 145384272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).