3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine

C52H33N3OS — CID 154938637

IUPAC3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H33N3OS/c1-4-14-34(15-5-1)36-24-28-40(29-25-36)55(41-30-26-37(27-31-41)35-16-6-2-7-17-35)44-32-39(33-46-48(44)42-20-10-12-22-45(42)56-46)52-53-49(38-18-8-3-9-19-38)51-50(54-52)43-21-11-13-23-47(43)57-51/h1-33H
InChIKeyPQVKIYMQLTXIIO-UHFFFAOYSA-N
MW747.92 g/mol
LogP14.88
Rot. Bonds7

About 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine

3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 154938637) has the molecular formula C52H33N3OS and a molecular weight of 747.92 g/mol. Its IUPAC name is 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound Name3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID154938637
Molecular FormulaC52H33N3OS
Molecular Weight747.92 g/mol
Exact Mass747.23
IUPAC Name3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H33N3OS/c1-4-14-34(15-5-1)36-24-28-40(29-25-36)55(41-30-26-37(27-31-41)35-16-6-2-7-17-35)44-32-39(33-46-48(44)42-20-10-12-22-45(42)56-46)52-53-49(38-18-8-3-9-19-38)51-50(54-52)43-21-11-13-23-47(43)57-51/h1-33H
InChIKeyPQVKIYMQLTXIIO-UHFFFAOYSA-N
XLogP14.88
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine with MolForge

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Related Compounds

4-phenyl-2-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164569350
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
5-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-2-methyl-N,N-diphenylaniline
CID 142592834
4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050497
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
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)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
N,N-dinaphthalen-2-yl-1-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)dibenzofuran-3-amine
CID 166974628
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-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine (CID 154938637) is 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc4oc5ccccc5c34)cc2)cc1.
What is the InChIKey of 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is PQVKIYMQLTXIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3OS/c1-4-14-34(15-5-1)36-24-28-40(29-25-36)55(41-30-26-37(27-31-41)35-16-6-2-7-17-35)44-32-39(33-46-48(44)42-20-10-12-22-45(42)56-46)52-53-49(38-18-8-3-9-19-38)51-50(54-52)43-21-11-13-23-47(43)57-51/h1-33H.
What are the key properties of 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine?
3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 747.92 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 154938637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).