2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline

C45H30N2S — CID 166908242

IUPAC2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc5n4)cc3)ccc21
InChIInChI=1S/C45H30N2S/c1-45(2)37-15-6-8-17-40(37)48-41-26-29(22-25-38(41)45)27-18-20-28(21-19-27)44-46-39-16-7-5-12-36(39)43(47-44)35-24-23-34-31-11-4-3-10-30(31)32-13-9-14-33(35)42(32)34/h3-26H,1-2H3
InChIKeyMDUDUQARDPEVNO-UHFFFAOYSA-N
MW630.82 g/mol
LogP12.22
Rot. Bonds3

About 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline

2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline (PubChem CID 166908242) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline.

Molecular Properties

Compound Name2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
PubChem CID166908242
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC Name2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc5n4)cc3)ccc21
InChIInChI=1S/C45H30N2S/c1-45(2)37-15-6-8-17-40(37)48-41-26-29(22-25-38(41)45)27-18-20-28(21-19-27)44-46-39-16-7-5-12-36(39)43(47-44)35-24-23-34-31-11-4-3-10-30(31)32-13-9-14-33(35)42(32)34/h3-26H,1-2H3
InChIKeyMDUDUQARDPEVNO-UHFFFAOYSA-N
XLogP12.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 163568629
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
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
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
4-dibenzothiophen-3-yl-2-(9,9-dimethylthioxanthen-2-yl)quinazoline
CID 163550410

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
The IUPAC name of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline (CID 166908242) is 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline.
What is the SMILES notation for 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
The canonical SMILES for 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline is CC1(C)c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c5ccccc5n4)cc3)ccc21.
What is the InChIKey of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
The InChIKey is MDUDUQARDPEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-45(2)37-15-6-8-17-40(37)48-41-26-29(22-25-38(41)45)27-18-20-28(21-19-27)44-46-39-16-7-5-12-36(39)43(47-44)35-24-23-34-31-11-4-3-10-30(31)32-13-9-14-33(35)42(32)34/h3-26H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline?
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline has a molecular weight of 630.82 g/mol, XLogP of 12.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline is sourced from PubChem (CID 166908242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).