4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine

C62H47N3 — CID 142567771

IUPAC4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)C1=NC(c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3C43c4ccccc4-c4ccccc43)cc2)N=C(c2ccc3c4ccccc4c4ccccc4c3c2)N1
InChIInChI=1S/C62H47N3/c1-5-17-40(18-6-2)58-63-59(65-60(64-58)43-33-35-48-46-21-8-7-19-44(46)45-20-9-10-22-47(45)51(48)37-43)41-31-29-39(30-32-41)42-34-36-56-57(38-42)61(3,4)54-27-15-16-28-55(54)62(56)52-25-13-11-23-49(52)50-24-12-14-26-53(50)62/h5-38,59H,1H2,2-4H3,(H,63,64,65)/b18-6-,40-17+
InChIKeyXKQGGBLGYNVFAF-GABAJRSQSA-N
MW834.08 g/mol
LogP14.95
Rot. Bonds6

About 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine

4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 142567771) has the molecular formula C62H47N3 and a molecular weight of 834.08 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
PubChem CID142567771
Molecular FormulaC62H47N3
Molecular Weight834.08 g/mol
Exact Mass833.38
IUPAC Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
SMILESC=C/C=C(\C=C/C)C1=NC(c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3C43c4ccccc4-c4ccccc43)cc2)N=C(c2ccc3c4ccccc4c4ccccc4c3c2)N1
InChIInChI=1S/C62H47N3/c1-5-17-40(18-6-2)58-63-59(65-60(64-58)43-33-35-48-46-21-8-7-19-44(46)45-20-9-10-22-47(45)51(48)37-43)41-31-29-39(30-32-41)42-34-36-56-57(38-42)61(3,4)54-27-15-16-28-55(54)62(56)52-25-13-11-23-49(52)50-24-12-14-26-53(50)62/h5-38,59H,1H2,2-4H3,(H,63,64,65)/b18-6-,40-17+
InChIKeyXKQGGBLGYNVFAF-GABAJRSQSA-N
XLogP14.95
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.08
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
3-[3-[6-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]aniline
CID 146495382
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-N-phenyl-4-triphenylen-2-ylaniline
CID 167177462
2-[3-(9,9-diphenylfluoren-3-yl)phenyl]-6-phenyl-4-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 174294989
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine
CID 146495333
4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 142540856
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)pyridine
CID 146495231
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
2,6-bis(9,9-dimethylfluoren-3-yl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]
CID 123740748
(1E,3Z)-2-[4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]penta-1,3-dien-1-amine
CID 139314463

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine (CID 142567771) is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine is C=C/C=C(\C=C/C)C1=NC(c2ccc(-c3ccc4c(c3)C(C)(C)c3ccccc3C43c4ccccc4-c4ccccc43)cc2)N=C(c2ccc3c4ccccc4c4ccccc4c3c2)N1.
What is the InChIKey of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is XKQGGBLGYNVFAF-GABAJRSQSA-N. The full InChI is InChI=1S/C62H47N3/c1-5-17-40(18-6-2)58-63-59(65-60(64-58)43-33-35-48-46-21-8-7-19-44(46)45-20-9-10-22-47(45)51(48)37-43)41-31-29-39(30-32-41)42-34-36-56-57(38-42)61(3,4)54-27-15-16-28-55(54)62(56)52-25-13-11-23-49(52)50-24-12-14-26-53(50)62/h5-38,59H,1H2,2-4H3,(H,63,64,65)/b18-6-,40-17+.
What are the key properties of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine?
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 834.08 g/mol, XLogP of 14.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 142567771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).