4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

C54H39N3 — CID 129099607

IUPAC4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC2c3ccccc3C3(c4ccccc4-c4ccc(-c5c(C6NC(c7ccccc7)=NC(c7ccccc7)N6)c6ccccc6c6ccccc56)cc43)C2C=C1
InChIInChI=1S/C54H39N3/c1-3-17-34(18-4-1)51-55-52(35-19-5-2-6-20-35)57-53(56-51)50-44-27-10-8-22-38(44)37-21-7-9-26-43(37)49(50)36-31-32-42-41-25-13-16-30-47(41)54(48(42)33-36)45-28-14-11-23-39(45)40-24-12-15-29-46(40)54/h1-33,39,45,51,53,56H,(H,55,57)
InChIKeyMTZAEQPGSRDWQF-UHFFFAOYSA-N
MW729.93 g/mol
LogP12.15
Rot. Bonds4

About 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 129099607) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID129099607
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CC2c3ccccc3C3(c4ccccc4-c4ccc(-c5c(C6NC(c7ccccc7)=NC(c7ccccc7)N6)c6ccccc6c6ccccc56)cc43)C2C=C1
InChIInChI=1S/C54H39N3/c1-3-17-34(18-4-1)51-55-52(35-19-5-2-6-20-35)57-53(56-51)50-44-27-10-8-22-38(44)37-21-7-9-26-43(37)49(50)36-31-32-42-41-25-13-16-30-47(41)54(48(42)33-36)45-28-14-11-23-39(45)40-24-12-15-29-46(40)54/h1-33,39,45,51,53,56H,(H,55,57)
InChIKeyMTZAEQPGSRDWQF-UHFFFAOYSA-N
XLogP12.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphenyl-6-(7-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 166953099
2-[2-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099536
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099099
4,6-diphenyl-2-[2-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099120
4,6-diphenyl-2-(4-triphenylen-2-ylnaphthalen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 166696111
6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenanthren-9-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 142504715
2-[10-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099126
2-(9,9-diphenylfluoren-4-yl)-6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100994
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-6-(7,7-dimethylbenzo[c]fluoren-5-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167196535
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314232

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 129099607) is 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CC2c3ccccc3C3(c4ccccc4-c4ccc(-c5c(C6NC(c7ccccc7)=NC(c7ccccc7)N6)c6ccccc6c6ccccc56)cc43)C2C=C1.
What is the InChIKey of 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is MTZAEQPGSRDWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-3-17-34(18-4-1)51-55-52(35-19-5-2-6-20-35)57-53(56-51)50-44-27-10-8-22-38(44)37-21-7-9-26-43(37)49(50)36-31-32-42-41-25-13-16-30-47(41)54(48(42)33-36)45-28-14-11-23-39(45)40-24-12-15-29-46(40)54/h1-33,39,45,51,53,56H,(H,55,57).
What are the key properties of 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine?
4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 729.93 g/mol, XLogP of 12.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(10-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenanthren-9-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 129099607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).