5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole

C52H46N4OS — CID 167223325

IUPAC5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole
SMILESCC12C=C(N3c4ccccc4C4c5sc6c(c5C=CC43)CCC=C6)CCC1OC1=C2C(C2N=C(C3=CC=CCC3)NC(c3ccc(-c4ccccc4)cc3)=N2)CC=C1
InChIInChI=1S/C52H46N4OS/c1-52-31-36(56-41-20-10-8-18-39(41)46-42(56)29-28-38-37-17-9-11-22-44(37)58-48(38)46)27-30-45(52)57-43-21-12-19-40(47(43)52)51-54-49(34-15-6-3-7-16-34)53-50(55-51)35-25-23-33(24-26-35)32-13-4-2-5-14-32/h2-6,8,10-15,18,20-26,28-29,31,40,42,45-46,51H,7,9,16-17,19,27,30H2,1H3,(H,53,54,55)
InChIKeyWFTRNQNJOCDENH-UHFFFAOYSA-N
MW775.03 g/mol
LogP11.69
Rot. Bonds5

About 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole

5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 167223325) has the molecular formula C52H46N4OS and a molecular weight of 775.03 g/mol. Its IUPAC name is 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID167223325
Molecular FormulaC52H46N4OS
Molecular Weight775.03 g/mol
Exact Mass774.34
IUPAC Name5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole
SMILESCC12C=C(N3c4ccccc4C4c5sc6c(c5C=CC43)CCC=C6)CCC1OC1=C2C(C2N=C(C3=CC=CCC3)NC(c3ccc(-c4ccccc4)cc3)=N2)CC=C1
InChIInChI=1S/C52H46N4OS/c1-52-31-36(56-41-20-10-8-18-39(41)46-42(56)29-28-38-37-17-9-11-22-44(37)58-48(38)46)27-30-45(52)57-43-21-12-19-40(47(43)52)51-54-49(34-15-6-3-7-16-34)53-50(55-51)35-25-23-33(24-26-35)32-13-4-2-5-14-32/h2-6,8,10-15,18,20-26,28-29,31,40,42,45-46,51H,7,9,16-17,19,27,30H2,1H3,(H,53,54,55)
InChIKeyWFTRNQNJOCDENH-UHFFFAOYSA-N
XLogP11.69
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.03
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole (CID 167223325) is 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole is CC12C=C(N3c4ccccc4C4c5sc6c(c5C=CC43)CCC=C6)CCC1OC1=C2C(C2N=C(C3=CC=CCC3)NC(c3ccc(-c4ccccc4)cc3)=N2)CC=C1.
What is the InChIKey of 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is WFTRNQNJOCDENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4OS/c1-52-31-36(56-41-20-10-8-18-39(41)46-42(56)29-28-38-37-17-9-11-22-44(37)58-48(38)46)27-30-45(52)57-43-21-12-19-40(47(43)52)51-54-49(34-15-6-3-7-16-34)53-50(55-51)35-25-23-33(24-26-35)32-13-4-2-5-14-32/h2-6,8,10-15,18,20-26,28-29,31,40,42,45-46,51H,7,9,16-17,19,27,30H2,1H3,(H,53,54,55).
What are the key properties of 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 775.03 g/mol, XLogP of 11.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9b-methyl-4,4a,8,9-tetrahydro-3H-dibenzofuran-2-yl]-5a,8,9,12b-tetrahydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 167223325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).