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

C43H28N4S — CID 146547868

IUPAC4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline
SMILESC1=NC(c2ccc3c(c2)Sc2cc(-c4cncc5ccccc45)ccc2C32c3ccccc3-c3ccccc32)N=C(c2ccccc2)N1
InChIInChI=1S/C43H28N4S/c1-2-10-27(11-3-1)41-45-26-46-42(47-41)29-19-21-38-40(23-29)48-39-22-28(34-25-44-24-30-12-4-5-13-31(30)34)18-20-37(39)43(38)35-16-8-6-14-32(35)33-15-7-9-17-36(33)43/h1-26,42H,(H,45,46,47)
InChIKeyFSBQMFDXPKGBJU-UHFFFAOYSA-N
MW632.79 g/mol
LogP9.81
Rot. Bonds3

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

4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline (PubChem CID 146547868) has the molecular formula C43H28N4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline.

Molecular Properties

Compound Name4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline
PubChem CID146547868
Molecular FormulaC43H28N4S
Molecular Weight632.79 g/mol
Exact Mass632.20
IUPAC Name4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline
SMILESC1=NC(c2ccc3c(c2)Sc2cc(-c4cncc5ccccc45)ccc2C32c3ccccc3-c3ccccc32)N=C(c2ccccc2)N1
InChIInChI=1S/C43H28N4S/c1-2-10-27(11-3-1)41-45-26-46-42(47-41)29-19-21-38-40(23-29)48-39-22-28(34-25-44-24-30-12-4-5-13-31(30)34)18-20-37(39)43(38)35-16-8-6-14-32(35)33-15-7-9-17-36(33)43/h1-26,42H,(H,45,46,47)
InChIKeyFSBQMFDXPKGBJU-UHFFFAOYSA-N
XLogP9.81
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-naphthalen-2-yl-2-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167029866
CID 129099533
CID 129099533
8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793099
2-naphthalen-2-yl-6-phenyl-4-(5-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 170412039
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
CID 146184571
CID 146184571
2-[3-(9,9-diphenylfluoren-3-yl)phenyl]-6-phenyl-4-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 174294989
2-naphthalen-2-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 166737951
10-phenyl-3'-[2-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263303
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-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928

Frequently Asked Questions

What is the IUPAC name of 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline?
The IUPAC name of 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline (CID 146547868) is 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline.
What is the SMILES notation for 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline?
The canonical SMILES for 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline is C1=NC(c2ccc3c(c2)Sc2cc(-c4cncc5ccccc45)ccc2C32c3ccccc3-c3ccccc32)N=C(c2ccccc2)N1.
What is the InChIKey of 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline?
The InChIKey is FSBQMFDXPKGBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4S/c1-2-10-27(11-3-1)41-45-26-46-42(47-41)29-19-21-38-40(23-29)48-39-22-28(34-25-44-24-30-12-4-5-13-31(30)34)18-20-37(39)43(38)35-16-8-6-14-32(35)33-15-7-9-17-36(33)43/h1-26,42H,(H,45,46,47).
What are the key properties of 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline?
4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline has a molecular weight of 632.79 g/mol, XLogP of 9.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6'-(2-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]isoquinoline is sourced from PubChem (CID 146547868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).