4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C58H42N2OS — CID 166702091

IUPAC4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CCC(C2=CCC(c3nc(C4=CC=CC5Oc6c(C7Cc8c(cc(-c9ccccc9)c9ccccc89)-c8ccccc87)cccc6C45)nc4c3sc3ccccc34)C=C2)C=C1
InChIInChI=1S/C58H42N2OS/c1-3-15-35(16-4-1)36-29-31-38(32-30-36)54-57-55(44-23-11-12-28-52(44)62-57)60-58(59-54)46-26-14-27-51-53(46)45-25-13-24-43(56(45)61-51)48-34-50-40-20-8-7-19-39(40)47(37-17-5-2-6-18-37)33-49(50)42-22-10-9-21-41(42)48/h1-15,17-31,33,35,38,48,51,53H,16,32,34H2
InChIKeyMLDNXHQSAJWNAC-UHFFFAOYSA-N
MW815.05 g/mol
LogP14.62
Rot. Bonds5

About 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166702091) has the molecular formula C58H42N2OS and a molecular weight of 815.05 g/mol. Its IUPAC name is 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166702091
Molecular FormulaC58H42N2OS
Molecular Weight815.05 g/mol
Exact Mass814.30
IUPAC Name4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CCC(C2=CCC(c3nc(C4=CC=CC5Oc6c(C7Cc8c(cc(-c9ccccc9)c9ccccc89)-c8ccccc87)cccc6C45)nc4c3sc3ccccc34)C=C2)C=C1
InChIInChI=1S/C58H42N2OS/c1-3-15-35(16-4-1)36-29-31-38(32-30-36)54-57-55(44-23-11-12-28-52(44)62-57)60-58(59-54)46-26-14-27-51-53(46)45-25-13-24-43(56(45)61-51)48-34-50-40-20-8-7-19-39(40)47(37-17-5-2-6-18-37)33-49(50)42-22-10-9-21-41(42)48/h1-15,17-31,33,35,38,48,51,53H,16,32,34H2
InChIKeyMLDNXHQSAJWNAC-UHFFFAOYSA-N
XLogP14.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
2-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 167007927
2-dibenzothiophen-1-yl-4-phenyl-6-(8-phenyl-4a,9b-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170011216
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-dibenzothiophen-2-yl-4-(7-dibenzothiophen-1-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170011885
2-dibenzofuran-4-yl-4-(7-dibenzothiophen-4-yl-4a,9b-dihydrodibenzofuran-1-yl)-6-naphthalen-1-yl-1,3,5-triazine
CID 167007477
2-bromo-4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)quinazoline
CID 166859951
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(6-phenyl-4a,9b-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 170013352
9-[9-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1,3,5-triazin-2-yl]-5a,9a-dihydrodibenzofuran-3-yl]-2-phenylcarbazole
CID 170282776
4-(2,3-dihydronaphthalen-2-yl)-2-[6-(5-phenylbenzo[a]carbazol-11-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166702088
2-dibenzothiophen-1-yl-4-(9-phenyl-5a,9a-dihydrodibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142615286
5-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-[2-(4-phenylphenyl)phenyl]indolo[2,3-b]carbazole
CID 175629003

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 166702091) is 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is C1=CCC(C2=CCC(c3nc(C4=CC=CC5Oc6c(C7Cc8c(cc(-c9ccccc9)c9ccccc89)-c8ccccc87)cccc6C45)nc4c3sc3ccccc34)C=C2)C=C1.
What is the InChIKey of 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is MLDNXHQSAJWNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2OS/c1-3-15-35(16-4-1)36-29-31-38(32-30-36)54-57-55(44-23-11-12-28-52(44)62-57)60-58(59-54)46-26-14-27-51-53(46)45-25-13-24-43(56(45)61-51)48-34-50-40-20-8-7-19-39(40)47(37-17-5-2-6-18-37)33-49(50)42-22-10-9-21-41(42)48/h1-15,17-31,33,35,38,48,51,53H,16,32,34H2.
What are the key properties of 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 815.05 g/mol, XLogP of 14.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166702091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).