2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C42H28N2OS — CID 156553559

IUPAC2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2sc3c(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)c5c4OC4C=Cc6ccccc6C54)nc3c2CC1
InChIInChI=1S/C42H28N2OS/c1-2-13-27(14-3-1)38-41-39(32-18-8-9-20-35(32)46-41)44-42(43-38)33-23-22-31(30-19-10-15-25-11-4-6-16-28(25)30)37-36-29-17-7-5-12-26(29)21-24-34(36)45-40(33)37/h1-7,9-17,19-24,34,36H,8,18H2
InChIKeyLPXYPXOMVQVNJT-UHFFFAOYSA-N
MW608.77 g/mol
LogP10.72
Rot. Bonds3

About 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 156553559) has the molecular formula C42H28N2OS and a molecular weight of 608.77 g/mol. Its IUPAC name is 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID156553559
Molecular FormulaC42H28N2OS
Molecular Weight608.77 g/mol
Exact Mass608.19
IUPAC Name2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2sc3c(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)c5c4OC4C=Cc6ccccc6C54)nc3c2CC1
InChIInChI=1S/C42H28N2OS/c1-2-13-27(14-3-1)38-41-39(32-18-8-9-20-35(32)46-41)44-42(43-38)33-23-22-31(30-19-10-15-25-11-4-6-16-28(25)30)37-36-29-17-7-5-12-26(29)21-24-34(36)45-40(33)37/h1-7,9-17,19-24,34,36H,8,18H2
InChIKeyLPXYPXOMVQVNJT-UHFFFAOYSA-N
XLogP10.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-chloro-4-(4-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491036
2-chloro-4-(3-phenylphenyl)-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 142290432
2-[8-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157146965
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
2-[6-[4-(8,9-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978614
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
18-[4-(2-naphthalen-1-yl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130222549
3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene
CID 66664615
17-naphthalen-1-yl-19-(3-phenylphenyl)-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129129002
17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128939
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
2-(4-naphthalen-1-yl-6-phenyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 156574856

Frequently Asked Questions

What is the IUPAC name of 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 156553559) is 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2sc3c(-c4ccccc4)nc(-c4ccc(-c5cccc6ccccc56)c5c4OC4C=Cc6ccccc6C54)nc3c2CC1.
What is the InChIKey of 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is LPXYPXOMVQVNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2OS/c1-2-13-27(14-3-1)38-41-39(32-18-8-9-20-35(32)46-41)44-42(43-38)33-23-22-31(30-19-10-15-25-11-4-6-16-28(25)30)37-36-29-17-7-5-12-26(29)21-24-34(36)45-40(33)37/h1-7,9-17,19-24,34,36H,8,18H2.
What are the key properties of 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 608.77 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-naphthalen-1-yl-6a,11b-dihydronaphtho[2,1-b][1]benzofuran-8-yl)-4-phenyl-8,9-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 156553559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).