2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H28N2OS — CID 177129863

IUPAC2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4oc5ccc(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)cc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H28N2OS/c1-2-12-29(13-3-1)45-47-46(37-20-8-9-23-43(37)52-47)50-48(49-45)38-21-11-22-42-44(38)40-27-31(24-25-41(40)51-42)30-15-10-16-32(26-30)39-28-33-14-4-5-17-34(33)35-18-6-7-19-36(35)39/h1-28H
InChIKeyYUWNXTOUPNKNIP-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.72
Rot. Bonds4

About 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129863) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177129863
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc4oc5ccc(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)cc5c34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C48H28N2OS/c1-2-12-29(13-3-1)45-47-46(37-20-8-9-23-43(37)52-47)50-48(49-45)38-21-11-22-42-44(38)40-27-31(24-25-41(40)51-42)30-15-10-16-32(26-30)39-28-33-14-4-5-17-34(33)35-18-6-7-19-36(35)39/h1-28H
InChIKeyYUWNXTOUPNKNIP-UHFFFAOYSA-N
XLogP13.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.72
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-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091598
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-(7-phenylnaphthalen-2-yl)-2-[8-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091795
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092017
4-phenyl-2-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 171051388
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149218724
4-naphthalen-2-yl-2-[6-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091875
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 177129863) is 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4oc5ccc(-c6cccc(-c7cc8ccccc8c8ccccc78)c6)cc5c34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YUWNXTOUPNKNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-2-12-29(13-3-1)45-47-46(37-20-8-9-23-43(37)52-47)50-48(49-45)38-21-11-22-42-44(38)40-27-31(24-25-41(40)51-42)30-15-10-16-32(26-30)39-28-33-14-4-5-17-34(33)35-18-6-7-19-36(35)39/h1-28H.
What are the key properties of 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 680.83 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).