4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine

C54H35N3O — CID 154931849

IUPAC4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)N=C(c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)N2)cc1
InChIInChI=1S/C54H35N3O/c1-2-15-35(16-3-1)51-55-52(36-31-29-34(30-32-36)43-33-37-17-4-5-18-38(37)39-19-6-7-20-40(39)43)57-53(56-51)42-22-14-26-47-50(42)41-21-8-9-23-44(41)54(47)45-24-10-12-27-48(45)58-49-28-13-11-25-46(49)54/h1-33,52H,(H,55,56,57)
InChIKeyVYILDUNVMRLEDM-UHFFFAOYSA-N
MW741.89 g/mol
LogP12.62
Rot. Bonds4

About 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine

4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine (PubChem CID 154931849) has the molecular formula C54H35N3O and a molecular weight of 741.89 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
PubChem CID154931849
Molecular FormulaC54H35N3O
Molecular Weight741.89 g/mol
Exact Mass741.28
IUPAC Name4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)N=C(c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)N2)cc1
InChIInChI=1S/C54H35N3O/c1-2-15-35(16-3-1)51-55-52(36-31-29-34(30-32-36)43-33-37-17-4-5-18-38(37)39-19-6-7-20-40(39)43)57-53(56-51)42-22-14-26-47-50(42)41-21-8-9-23-44(41)54(47)45-24-10-12-27-48(45)58-49-28-13-11-25-46(49)54/h1-33,52H,(H,55,56,57)
InChIKeyVYILDUNVMRLEDM-UHFFFAOYSA-N
XLogP12.62
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.89
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline
CID 163850407
2-phenyl-6-(4-phenylnaphthalen-1-yl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931854
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 161372261
2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931855
2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 139476231
2-naphthalen-2-yl-6-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-1,4-dihydro-1,3,5-triazine
CID 146321910
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
2,4-diphenyl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine;hydroiodide
CID 156734683
2-(4-dibenzofuran-4-ylphenyl)-6-phenyl-4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 146321898
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 155372418
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 138574405
4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium
CID 163901285

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine (CID 154931849) is 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)N=C(c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)N2)cc1.
What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine?
The InChIKey is VYILDUNVMRLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O/c1-2-15-35(16-3-1)51-55-52(36-31-29-34(30-32-36)43-33-37-17-4-5-18-38(37)39-19-6-7-20-40(39)43)57-53(56-51)42-22-14-26-47-50(42)41-21-8-9-23-44(41)54(47)45-24-10-12-27-48(45)58-49-28-13-11-25-46(49)54/h1-33,52H,(H,55,56,57).
What are the key properties of 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine?
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine has a molecular weight of 741.89 g/mol, XLogP of 12.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 154931849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).