2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C41H25N3S — CID 155792675

IUPAC2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)ncc5ccccc56)c4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C41H25N3S/c1-2-10-26(11-3-1)38-40-39(35-18-6-7-19-37(35)45-40)44-41(43-38)31-16-9-15-29(23-31)27-13-8-14-28(22-27)30-20-21-34-33-17-5-4-12-32(33)25-42-36(34)24-30/h1-25H
InChIKeyVSTFLSZTNMHUKE-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.21
Rot. Bonds4

About 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155792675) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155792675
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)ncc5ccccc56)c4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C41H25N3S/c1-2-10-26(11-3-1)38-40-39(35-18-6-7-19-37(35)45-40)44-41(43-38)31-16-9-15-29(23-31)27-13-8-14-28(22-27)30-20-21-34-33-17-5-4-12-32(33)25-42-36(34)24-30/h1-25H
InChIKeyVSTFLSZTNMHUKE-UHFFFAOYSA-N
XLogP11.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628625
3-[3-(4-phenylquinazolin-2-yl)phenyl]phenanthridine
CID 155792573
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 155792675) is 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c(c5)ncc5ccccc56)c4)c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VSTFLSZTNMHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-2-10-26(11-3-1)38-40-39(35-18-6-7-19-37(35)45-40)44-41(43-38)31-16-9-15-29(23-31)27-13-8-14-28(22-27)30-20-21-34-33-17-5-4-12-32(33)25-42-36(34)24-30/h1-25H.
What are the key properties of 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenanthridin-3-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155792675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).