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

C44H29N3OS — CID 155443117

IUPAC2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccccc3)N=C(c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)s3)N2)cc1
InChIInChI=1S/C44H29N3OS/c1-3-14-28(15-4-1)41-45-42(29-16-5-2-6-17-29)47-43(46-41)39-27-26-38(49-39)32-20-13-24-36-40(32)48-37-25-12-11-23-35(37)44(36)33-21-9-7-18-30(33)31-19-8-10-22-34(31)44/h1-27,41H,(H,45,46,47)
InChIKeyPDGRXBAMNAYZBQ-UHFFFAOYSA-N
MW647.80 g/mol
LogP10.38
Rot. Bonds4

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

2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 155443117) has the molecular formula C44H29N3OS and a molecular weight of 647.80 g/mol. Its IUPAC name is 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine
PubChem CID155443117
Molecular FormulaC44H29N3OS
Molecular Weight647.80 g/mol
Exact Mass647.20
IUPAC Name2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccccc3)N=C(c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)s3)N2)cc1
InChIInChI=1S/C44H29N3OS/c1-3-14-28(15-4-1)41-45-42(29-16-5-2-6-17-29)47-43(46-41)39-27-26-38(49-39)32-20-13-24-36-40(32)48-37-25-12-11-23-35(37)44(36)33-21-9-7-18-30(33)31-19-8-10-22-34(31)44/h1-27,41H,(H,45,46,47)
InChIKeyPDGRXBAMNAYZBQ-UHFFFAOYSA-N
XLogP10.38
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-phenyl-2-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 146322023
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
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-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 139476231
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-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
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142504632
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-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 130379549

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine (CID 155443117) is 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccccc3)N=C(c3ccc(-c4cccc5c4Oc4ccccc4C54c5ccccc5-c5ccccc54)s3)N2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is PDGRXBAMNAYZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3OS/c1-3-14-28(15-4-1)41-45-42(29-16-5-2-6-17-29)47-43(46-41)39-27-26-38(49-39)32-20-13-24-36-40(32)48-37-25-12-11-23-35(37)44(36)33-21-9-7-18-30(33)31-19-8-10-22-34(31)44/h1-27,41H,(H,45,46,47).
What are the key properties of 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine?
2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 647.80 g/mol, XLogP of 10.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(5-spiro[fluorene-9,9'-xanthene]-4'-ylthiophen-2-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 155443117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).