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

C50H34N3O+ — CID 163901285

IUPAC4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium
SMILESc1ccc(C2=NC(c3cccc4ccccc34)[NH+]=C(c3cccc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)N2)cc1
InChIInChI=1S/C50H33N3O/c1-2-16-33(17-3-1)47-51-48(53-49(52-47)38-24-13-18-32-15-4-5-21-36(32)38)35-20-12-19-34(31-35)37-23-14-28-43-46(37)39-22-6-7-25-40(39)50(43)41-26-8-10-29-44(41)54-45-30-11-9-27-42(45)50/h1-31,49H,(H,51,52,53)/p+1
InChIKeyQKCJCDDCKYFYPP-UHFFFAOYSA-O
MW692.84 g/mol
LogP9.55
Rot. Bonds4

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

4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium (PubChem CID 163901285) has the molecular formula C50H34N3O+ and a molecular weight of 692.84 g/mol. Its IUPAC name is 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium
PubChem CID163901285
Molecular FormulaC50H34N3O+
Molecular Weight692.84 g/mol
Exact Mass692.27
IUPAC Name4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium
SMILESc1ccc(C2=NC(c3cccc4ccccc34)[NH+]=C(c3cccc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)N2)cc1
InChIInChI=1S/C50H33N3O/c1-2-16-33(17-3-1)47-51-48(53-49(52-47)38-24-13-18-32-15-4-5-21-36(32)38)35-20-12-19-34(31-35)37-23-14-28-43-46(37)39-22-6-7-25-40(39)50(43)41-26-8-10-29-44(41)54-45-30-11-9-27-42(45)50/h1-31,49H,(H,51,52,53)/p+1
InChIKeyQKCJCDDCKYFYPP-UHFFFAOYSA-O
XLogP9.55
TPSA47.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-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
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-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylspiro[fluorene-9,9'-xanthene]
CID 177126728
2-phenanthren-2-yl-4-phenyl-6-[4-[3-[3-[4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-1,3,5-triazine
CID 155476648
2-[4-(1,2-dimethyl-1,2-dihydroacenaphthylen-5-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 163416257
2'-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-4-ylspiro[fluorene-9,9'-xanthene]
CID 170037298
4-phenyl-2-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 146661051
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
2'-(3-naphthalen-1-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 177298671
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 161372261

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium?
The IUPAC name of 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) is 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium?
The canonical SMILES for 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium is c1ccc(C2=NC(c3cccc4ccccc34)[NH+]=C(c3cccc(-c4cccc5c4-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)N2)cc1.
What is the InChIKey of 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium?
The InChIKey is QKCJCDDCKYFYPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H33N3O/c1-2-16-33(17-3-1)47-51-48(53-49(52-47)38-24-13-18-32-15-4-5-21-36(32)38)35-20-12-19-34(31-35)37-23-14-28-43-46(37)39-22-6-7-25-40(39)50(43)41-26-8-10-29-44(41)54-45-30-11-9-27-42(45)50/h1-31,49H,(H,51,52,53)/p+1.
What are the key properties of 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium?
4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium has a molecular weight of 692.84 g/mol, XLogP of 9.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 163901285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).