2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C38H22N2OS — CID 169048407

IUPAC2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccc6ccccc6c45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C38H22N2OS/c1-2-8-23(9-3-1)24-14-16-26(17-15-24)35-37-36(30-12-6-7-13-33(30)42-37)40-38(39-35)27-18-20-29-32(22-27)41-31-21-19-25-10-4-5-11-28(25)34(29)31/h1-22H
InChIKeyMKVLSHBCEKTFIU-UHFFFAOYSA-N
MW554.67 g/mol
LogP10.90
Rot. Bonds3

About 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 169048407) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID169048407
Molecular FormulaC38H22N2OS
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC Name2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccc6ccccc6c45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C38H22N2OS/c1-2-8-23(9-3-1)24-14-16-26(17-15-24)35-37-36(30-12-6-7-13-33(30)42-37)40-38(39-35)27-18-20-29-32(22-27)41-31-21-19-25-10-4-5-11-28(25)34(29)31/h1-22H
InChIKeyMKVLSHBCEKTFIU-UHFFFAOYSA-N
XLogP10.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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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
2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129921
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
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-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153090525
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
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
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-[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
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176817691
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 169048407) is 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccc6ccccc6c45)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MKVLSHBCEKTFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-2-8-23(9-3-1)24-14-16-26(17-15-24)35-37-36(30-12-6-7-13-33(30)42-37)40-38(39-35)27-18-20-29-32(22-27)41-31-21-19-25-10-4-5-11-28(25)34(29)31/h1-22H.
What are the key properties of 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 554.67 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,1-b][1]benzofuran-9-yl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 169048407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).