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

C41H26N2S — CID 138495929

IUPAC4-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
SMILESC1=Cc2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc2C2(c3ccccc31)c1ccccc1Sc1ccccc12
InChIInChI=1S/C41H26N2S/c1-2-13-29(14-3-1)39-31-15-5-9-19-36(31)42-40(43-39)30-25-24-28-23-22-27-12-4-6-16-32(27)41(35(28)26-30)33-17-7-10-20-37(33)44-38-21-11-8-18-34(38)41/h1-26H
InChIKeyLUGYQQHTXXQVLN-UHFFFAOYSA-N
MW578.74 g/mol
LogP10.29
Rot. Bonds2

About 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

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 (PubChem CID 138495929) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID138495929
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC Name4-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
SMILESC1=Cc2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc2C2(c3ccccc31)c1ccccc1Sc1ccccc12
InChIInChI=1S/C41H26N2S/c1-2-13-29(14-3-1)39-31-15-5-9-19-36(31)42-40(43-39)30-25-24-28-23-22-27-12-4-6-16-32(27)41(35(28)26-30)33-17-7-10-20-37(33)44-38-21-11-8-18-34(38)41/h1-26H
InChIKeyLUGYQQHTXXQVLN-UHFFFAOYSA-N
XLogP10.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
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[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
CID 134258307
2-phenyl-4-[3-(9-phenylthioxanthen-9-yl)phenyl]quinazoline
CID 139307622
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
10-[3-[4-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)quinazolin-2-yl]phenyl]phenothiazine
CID 139307212
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 164737302
4,6-diphenyl-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(6-pyridin-3-yl-3-pyridinyl)-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
CID 161096402
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc2C2(c3ccccc31)c1ccccc1Sc1ccccc12.
What is the InChIKey of 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?
The InChIKey is LUGYQQHTXXQVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-13-29(14-3-1)39-31-15-5-9-19-36(31)42-40(43-39)30-25-24-28-23-22-27-12-4-6-16-32(27)41(35(28)26-30)33-17-7-10-20-37(33)44-38-21-11-8-18-34(38)41/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 578.74 g/mol, XLogP of 10.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138495929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).