(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline

C50H48N4S — CID 163992140

IUPAC(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline
SMILESC[C@@]12NC(C3=CC=C(C4=NC(C5=CCCC=C5)=NC(C5C=CC(n6c7c(c8ccccc86)CCC=C7)=CC5)C4)CC3)=c3ccccc3=C1SC1C=CCCC12
InChIInChI=1S/C50H48N4S/c1-50-41-19-9-12-22-46(41)55-48(50)40-18-6-5-17-39(40)47(53-50)34-25-23-32(24-26-34)42-31-43(52-49(51-42)35-13-3-2-4-14-35)33-27-29-36(30-28-33)54-44-20-10-7-15-37(44)38-16-8-11-21-45(38)54/h3,5-7,10-15,17-18,20-23,25,27,29-30,33,41,43,46,53H,2,4,8-9,16,19,24,26,28,31H2,1H3/t33?,41?,43?,46?,50-/m0/s1
InChIKeyUBOIRIYWMNHKMR-NGRCSVGNSA-N
MW737.03 g/mol
LogP9.91
Rot. Bonds5

About (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline

(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163992140) has the molecular formula C50H48N4S and a molecular weight of 737.03 g/mol. Its IUPAC name is (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID163992140
Molecular FormulaC50H48N4S
Molecular Weight737.03 g/mol
Exact Mass736.36
IUPAC Name(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline
SMILESC[C@@]12NC(C3=CC=C(C4=NC(C5=CCCC=C5)=NC(C5C=CC(n6c7c(c8ccccc86)CCC=C7)=CC5)C4)CC3)=c3ccccc3=C1SC1C=CCCC12
InChIInChI=1S/C50H48N4S/c1-50-41-19-9-12-22-46(41)55-48(50)40-18-6-5-17-39(40)47(53-50)34-25-23-32(24-26-34)42-31-43(52-49(51-42)35-13-3-2-4-14-35)33-27-29-36(30-28-33)54-44-20-10-7-15-37(44)38-16-8-11-21-45(38)54/h3,5-7,10-15,17-18,20-23,25,27,29-30,33,41,43,46,53H,2,4,8-9,16,19,24,26,28,31H2,1H3/t33?,41?,43?,46?,50-/m0/s1
InChIKeyUBOIRIYWMNHKMR-NGRCSVGNSA-N
XLogP9.91
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline with MolForge

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Related Compounds

9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
CID 70940328
4-N-(9-cyclohexa-1,5-dien-1-yl-5,6-dihydrocarbazol-3-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 143216545
9-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)carbazole
CID 145272973
N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine
CID 129054587
(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine
CID 167119193
N-cyclohexa-2,4-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethylfluoren-2-amine
CID 131994219
(Z)-N'-[4-(3,4,4a,5,9,10-hexahydro-[1]benzothiolo[3,2-c]isoquinolin-5-yl)cyclohexa-1,3-dien-1-yl]iodanuidyl-1-cyclohexa-1,5-dien-1-yl-3-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]prop-1-ene-1,3-diamine
CID 163943907
9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
CID 166889623
5-[6-(9-cyclohexa-1,5-dien-1-yl-3,4,5,6-tetrahydrocarbazol-3-yl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 147988073
9-[2-[2-[2-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole
CID 130218112
9-prop-1-en-2-yl-3,4-dihydrocarbazole
CID 155237406
2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline (CID 163992140) is (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline is C[C@@]12NC(C3=CC=C(C4=NC(C5=CCCC=C5)=NC(C5C=CC(n6c7c(c8ccccc86)CCC=C7)=CC5)C4)CC3)=c3ccccc3=C1SC1C=CCCC12.
What is the InChIKey of (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is UBOIRIYWMNHKMR-NGRCSVGNSA-N. The full InChI is InChI=1S/C50H48N4S/c1-50-41-19-9-12-22-46(41)55-48(50)40-18-6-5-17-39(40)47(53-50)34-25-23-32(24-26-34)42-31-43(52-49(51-42)35-13-3-2-4-14-35)33-27-29-36(30-28-33)54-44-20-10-7-15-37(44)38-16-8-11-21-45(38)54/h3,5-7,10-15,17-18,20-23,25,27,29-30,33,41,43,46,53H,2,4,8-9,16,19,24,26,28,31H2,1H3/t33?,41?,43?,46?,50-/m0/s1.
What are the key properties of (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline?
(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 737.03 g/mol, XLogP of 9.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163992140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).