4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C44H26N2OS — CID 170213729

IUPAC4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4c(-c6ccccc6)c6ccccc6cc45)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C44H26N2OS/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)44-45-40(43-41(46-44)35-17-9-10-18-38(35)48-43)32-23-24-34-36-25-31-15-7-8-16-33(31)39(29-13-5-2-6-14-29)42(36)47-37(34)26-32/h1-26H
InChIKeySLPMSEXLFNOHFU-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

About 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170213729) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170213729
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4c(-c6ccccc6)c6ccccc6cc45)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C44H26N2OS/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)44-45-40(43-41(46-44)35-17-9-10-18-38(35)48-43)32-23-24-34-36-25-31-15-7-8-16-33(31)39(29-13-5-2-6-14-29)42(36)47-37(34)26-32/h1-26H
InChIKeySLPMSEXLFNOHFU-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048407
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
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978523
2-(4-phenylphenyl)-4-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158895567
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166975746
4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048819
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
2-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177079241
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573

Frequently Asked Questions

What is the IUPAC name of 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170213729) is 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4c(-c6ccccc6)c6ccccc6cc45)c4sc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SLPMSEXLFNOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)44-45-40(43-41(46-44)35-17-9-10-18-38(35)48-43)32-23-24-34-36-25-31-15-7-8-16-33(31)39(29-13-5-2-6-14-29)42(36)47-37(34)26-32/h1-26H.
What are the key properties of 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 630.77 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenylnaphtho[2,3-b][1]benzofuran-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170213729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).