2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine

C55H45N5S — CID 174264275

IUPAC2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine
SMILESC/C=C\C1=C(C)c2c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6cccc7c6Sc6ccccc6C7(C)C)nc(-c6ccccc6)n5)cc4)n3)cccc2C1(C)C
InChIInChI=1S/C55H45N5S/c1-7-18-41-34(2)48-40(24-17-26-43(48)54(41,3)4)53-59-51(37-21-12-9-13-22-37)58-52(60-53)38-31-29-35(30-32-38)45-33-46(57-50(56-45)36-19-10-8-11-20-36)39-23-16-27-44-49(39)61-47-28-15-14-25-42(47)55(44,5)6/h7-33H,1-6H3/b18-7-
InChIKeyFLDAPBDHYIUXED-WSVATBPTSA-N
MW808.07 g/mol
LogP14.09
Rot. Bonds7

About 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine

2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine (PubChem CID 174264275) has the molecular formula C55H45N5S and a molecular weight of 808.07 g/mol. Its IUPAC name is 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine
PubChem CID174264275
Molecular FormulaC55H45N5S
Molecular Weight808.07 g/mol
Exact Mass807.34
IUPAC Name2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine
SMILESC/C=C\C1=C(C)c2c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6cccc7c6Sc6ccccc6C7(C)C)nc(-c6ccccc6)n5)cc4)n3)cccc2C1(C)C
InChIInChI=1S/C55H45N5S/c1-7-18-41-34(2)48-40(24-17-26-43(48)54(41,3)4)53-59-51(37-21-12-9-13-22-37)58-52(60-53)38-31-29-35(30-32-38)45-33-46(57-50(56-45)36-19-10-8-11-20-36)39-23-16-27-44-49(39)61-47-28-15-14-25-42(47)55(44,5)6/h7-33H,1-6H3/b18-7-
InChIKeyFLDAPBDHYIUXED-WSVATBPTSA-N
XLogP14.09
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.07
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine with MolForge

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Related Compounds

2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
CID 174266310
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2-(9,9-dimethylfluoren-4-yl)-4-[4-(2-methyl-6-phenyl-3-pyridinyl)phenyl]-6-phenylpyrimidine
CID 156513095
9,9-dimethyl-2-[2-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]thioxanthene-4-carbonitrile
CID 163699324
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 121450715
5-[4-[4-(4-cyanonaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylthioxanthene-3-carbonitrile
CID 163660829
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine?
The IUPAC name of 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine (CID 174264275) is 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine is C/C=C\C1=C(C)c2c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc(-c6cccc7c6Sc6ccccc6C7(C)C)nc(-c6ccccc6)n5)cc4)n3)cccc2C1(C)C.
What is the InChIKey of 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine?
The InChIKey is FLDAPBDHYIUXED-WSVATBPTSA-N. The full InChI is InChI=1S/C55H45N5S/c1-7-18-41-34(2)48-40(24-17-26-43(48)54(41,3)4)53-59-51(37-21-12-9-13-22-37)58-52(60-53)38-31-29-35(30-32-38)45-33-46(57-50(56-45)36-19-10-8-11-20-36)39-23-16-27-44-49(39)61-47-28-15-14-25-42(47)55(44,5)6/h7-33H,1-6H3/b18-7-.
What are the key properties of 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine?
2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine has a molecular weight of 808.07 g/mol, XLogP of 14.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine is sourced from PubChem (CID 174264275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).