2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine

C46H32N4O — CID 139476231

IUPAC2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
SMILESNc1cc2c(cc1-c1ccc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2
InChIInChI=1S/C46H32N4O/c47-40-28-35-33-17-7-8-18-36(33)46(37-19-9-11-21-41(37)51-42-22-12-10-20-38(42)46)39(35)27-34(40)29-23-25-32(26-24-29)45-49-43(30-13-3-1-4-14-30)48-44(50-45)31-15-5-2-6-16-31/h1-28,45H,47H2,(H,48,49,50)
InChIKeyLNIDIMPRJQWYED-UHFFFAOYSA-N
MW656.79 g/mol
LogP9.90
Rot. Bonds4

About 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine

2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine (PubChem CID 139476231) has the molecular formula C46H32N4O and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine.

Molecular Properties

Compound Name2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
PubChem CID139476231
Molecular FormulaC46H32N4O
Molecular Weight656.79 g/mol
Exact Mass656.26
IUPAC Name2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
SMILESNc1cc2c(cc1-c1ccc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2
InChIInChI=1S/C46H32N4O/c47-40-28-35-33-17-7-8-18-36(33)46(37-19-9-11-21-41(37)51-42-22-12-10-20-38(42)46)39(35)27-34(40)29-23-25-32(26-24-29)45-49-43(30-13-3-1-4-14-30)48-44(50-45)31-15-5-2-6-16-31/h1-28,45H,47H2,(H,48,49,50)
InChIKeyLNIDIMPRJQWYED-UHFFFAOYSA-N
XLogP9.90
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-naphthalen-2-yl-6-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-1,4-dihydro-1,3,5-triazine
CID 146321910
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931849
2,4-diphenyl-6-[3-(7-pyridin-3-ylspiro[fluorene-9,9'-xanthene]-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 129263235
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
2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 155443117
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
3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 139476567
2-phenyl-6-(4-phenylnaphthalen-1-yl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931854
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
The IUPAC name of 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine (CID 139476231) is 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine.
What is the SMILES notation for 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
The canonical SMILES for 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine is Nc1cc2c(cc1-c1ccc(C3N=C(c4ccccc4)NC(c4ccccc4)=N3)cc1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2.
What is the InChIKey of 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
The InChIKey is LNIDIMPRJQWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O/c47-40-28-35-33-17-7-8-18-36(33)46(37-19-9-11-21-41(37)51-42-22-12-10-20-38(42)46)39(35)27-34(40)29-23-25-32(26-24-29)45-49-43(30-13-3-1-4-14-30)48-44(50-45)31-15-5-2-6-16-31/h1-28,45H,47H2,(H,48,49,50).
What are the key properties of 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine has a molecular weight of 656.79 g/mol, XLogP of 9.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine is sourced from PubChem (CID 139476231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).