2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline

C39H26N2S — CID 146355682

IUPAC2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline
SMILESC1=CC2=C(c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)NC(c3ccccc3)=NC2C=C1
InChIInChI=1S/C39H26N2S/c1-2-13-25(14-3-1)38-40-33-22-9-5-16-27(33)37(41-38)28-17-12-21-32-36(28)26-15-4-6-18-29(26)39(32)30-19-7-10-23-34(30)42-35-24-11-8-20-31(35)39/h1-24,33H,(H,40,41)
InChIKeyBRYUSLLOSKKLDD-UHFFFAOYSA-N
MW554.72 g/mol
LogP8.77
Rot. Bonds2

About 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline

2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline (PubChem CID 146355682) has the molecular formula C39H26N2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline.

Molecular Properties

Compound Name2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline
PubChem CID146355682
Molecular FormulaC39H26N2S
Molecular Weight554.72 g/mol
Exact Mass554.18
IUPAC Name2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline
SMILESC1=CC2=C(c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)NC(c3ccccc3)=NC2C=C1
InChIInChI=1S/C39H26N2S/c1-2-13-25(14-3-1)38-40-33-22-9-5-16-27(33)37(41-38)28-17-12-21-32-36(28)26-15-4-6-18-29(26)39(32)30-19-7-10-23-34(30)42-35-24-11-8-20-31(35)39/h1-24,33H,(H,40,41)
InChIKeyBRYUSLLOSKKLDD-UHFFFAOYSA-N
XLogP8.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9,9-diphenylxanthen-4-yl)-2-phenyl-3,8a-dihydroquinazoline
CID 166914693
4-[4-(9,9-diphenylxanthen-1-yl)phenyl]-2-phenyl-3,8a-dihydroquinazoline
CID 166914510
CID 146184467
CID 146184467
2-[5-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 146495104
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
4-(9,9-dimethylxanthen-4-yl)-2-(3-pyridin-2-ylphenyl)-3,8a-dihydroquinazoline
CID 166908782
2-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile
CID 164933669
4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,4-dihydropyrimidin-6-yl]benzonitrile
CID 142504438
N-[4-(3,5-diphenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-4-amine
CID 138476676
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
CID 146184516
CID 146184516
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline?
The IUPAC name of 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline (CID 146355682) is 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline.
What is the SMILES notation for 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline?
The canonical SMILES for 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline is C1=CC2=C(c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)NC(c3ccccc3)=NC2C=C1.
What is the InChIKey of 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline?
The InChIKey is BRYUSLLOSKKLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2S/c1-2-13-25(14-3-1)38-40-33-22-9-5-16-27(33)37(41-38)28-17-12-21-32-36(28)26-15-4-6-18-29(26)39(32)30-19-7-10-23-34(30)42-35-24-11-8-20-31(35)39/h1-24,33H,(H,40,41).
What are the key properties of 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline?
2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline has a molecular weight of 554.72 g/mol, XLogP of 8.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-spiro[fluorene-9,9'-thioxanthene]-4-yl-3,8a-dihydroquinazoline is sourced from PubChem (CID 146355682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).