2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline

C39H26N2S — CID 139307622

IUPAC2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline
SMILESc1ccc(-c2nc(-c3cccc(C4(c5ccccc5)c5ccccc5Sc5ccccc54)c3)c3ccccc3n2)cc1
InChIInChI=1S/C39H26N2S/c1-3-14-27(15-4-1)38-40-34-23-10-7-20-31(34)37(41-38)28-16-13-19-30(26-28)39(29-17-5-2-6-18-29)32-21-8-11-24-35(32)42-36-25-12-9-22-33(36)39/h1-26H
InChIKeyHFZKGYAEEOHRHP-UHFFFAOYSA-N
MW554.72 g/mol
LogP9.81
Rot. Bonds4

About 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline

2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline (PubChem CID 139307622) has the molecular formula C39H26N2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline.

Molecular Properties

Compound Name2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline
PubChem CID139307622
Molecular FormulaC39H26N2S
Molecular Weight554.72 g/mol
Exact Mass554.18
IUPAC Name2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline
SMILESc1ccc(-c2nc(-c3cccc(C4(c5ccccc5)c5ccccc5Sc5ccccc54)c3)c3ccccc3n2)cc1
InChIInChI=1S/C39H26N2S/c1-3-14-27(15-4-1)38-40-34-23-10-7-20-31(34)37(41-38)28-16-13-19-30(26-28)39(29-17-5-2-6-18-29)32-21-8-11-24-35(32)42-36-25-12-9-22-33(36)39/h1-26H
InChIKeyHFZKGYAEEOHRHP-UHFFFAOYSA-N
XLogP9.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]quinazoline
CID 130375121
4-[3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)quinazoline
CID 130375125
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-(4-phenylphenyl)-4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 158243649
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 139306466
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
2-[3-(14,19-diphenyl-14-tetracyclo[13.3.1.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
CID 146413959
2,4-diphenyl-6-[4-[4-(9-phenylthioxanthen-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 146388529
2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 88886322
4-phenyl-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
CID 138495929
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
4-[3-[4-(9,9-diphenylxanthen-2-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166914768

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline?
The IUPAC name of 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline (CID 139307622) is 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline.
What is the SMILES notation for 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline?
The canonical SMILES for 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline is c1ccc(-c2nc(-c3cccc(C4(c5ccccc5)c5ccccc5Sc5ccccc54)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline?
The InChIKey is HFZKGYAEEOHRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2S/c1-3-14-27(15-4-1)38-40-34-23-10-7-20-31(34)37(41-38)28-16-13-19-30(26-28)39(29-17-5-2-6-18-29)32-21-8-11-24-35(32)42-36-25-12-9-22-33(36)39/h1-26H.
What are the key properties of 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline?
2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline has a molecular weight of 554.72 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline is sourced from PubChem (CID 139307622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).