5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

C47H27N3OS — CID 163645494

IUPAC5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-2-13-28(14-3-1)39-27-40(49-47(48-39)38-22-12-21-35-32-17-8-10-23-41(32)51-45(35)38)31-25-26-34(30-16-5-4-15-29(30)31)43-33-18-6-7-19-36(33)46-44(50-43)37-20-9-11-24-42(37)52-46/h1-27H
InChIKeyPWDZIFXHSZHMGX-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.11
Rot. Bonds4

About 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline

5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163645494) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID163645494
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C47H27N3OS/c1-2-13-28(14-3-1)39-27-40(49-47(48-39)38-22-12-21-35-32-17-8-10-23-41(32)51-45(35)38)31-25-26-34(30-16-5-4-15-29(30)31)43-33-18-6-7-19-36(33)46-44(50-43)37-20-9-11-24-42(37)52-46/h1-27H
InChIKeyPWDZIFXHSZHMGX-UHFFFAOYSA-N
XLogP13.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 129085984
6-[4-[4-(4-Phenylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 129087624
14-[4-[2-Phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123295
14-[4-[4-(4,6-Dinaphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123419
14-[3-[6-Phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123704
14-[3-[4-[2-(4-Phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123956
14-[3-[4-(4,6-Dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123957
14-[3-(2,6-Dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124580
4-(4-Phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129225000
12-(4-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 129290134
8-Dibenzofuran-4-yl-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 129291435
15-(2-Dibenzofuran-2-ylcarbazol-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297221

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 163645494) is 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)c4ccccc34)nc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is PWDZIFXHSZHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-2-13-28(14-3-1)39-27-40(49-47(48-39)38-22-12-21-35-32-17-8-10-23-41(32)51-45(35)38)31-25-26-34(30-16-5-4-15-29(30)31)43-33-18-6-7-19-36(33)46-44(50-43)37-20-9-11-24-42(37)52-46/h1-27H.
What are the key properties of 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 681.82 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163645494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).