5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline

C51H45N3S — CID 163876255

IUPAC5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESC1=CCC(C2=CC(C3C=CC(C4=CC5C=CC6=C(C=CCC6)C5C=C4)CC3)N=C(C3C=C(c4nc5sc6ccccc6c5c5ccccc45)C=CC3)N2)C=C1
InChIInChI=1S/C51H45N3S/c1-2-12-34(13-3-1)45-31-46(35-24-21-32(22-25-35)36-27-28-41-37(29-36)26-23-33-11-4-5-16-40(33)41)53-50(52-45)39-15-10-14-38(30-39)49-43-18-7-6-17-42(43)48-44-19-8-9-20-47(44)55-51(48)54-49/h1-3,5-10,12,14,16-21,23-24,26-32,34-35,37,39,41,46H,4,11,13,15,22,25H2,(H,52,53)
InChIKeyPPCZHJOQYQANNY-UHFFFAOYSA-N
MW732.01 g/mol
LogP12.48
Rot. Bonds5

About 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline

5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 163876255) has the molecular formula C51H45N3S and a molecular weight of 732.01 g/mol. Its IUPAC name is 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID163876255
Molecular FormulaC51H45N3S
Molecular Weight732.01 g/mol
Exact Mass731.33
IUPAC Name5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESC1=CCC(C2=CC(C3C=CC(C4=CC5C=CC6=C(C=CCC6)C5C=C4)CC3)N=C(C3C=C(c4nc5sc6ccccc6c5c5ccccc45)C=CC3)N2)C=C1
InChIInChI=1S/C51H45N3S/c1-2-12-34(13-3-1)45-31-46(35-24-21-32(22-25-35)36-27-28-41-37(29-36)26-23-33-11-4-5-16-40(33)41)53-50(52-45)39-15-10-14-38(30-39)49-43-18-7-6-17-42(43)48-44-19-8-9-20-47(44)55-51(48)54-49/h1-3,5-10,12,14,16-21,23-24,26-32,34-35,37,39,41,46H,4,11,13,15,22,25H2,(H,52,53)
InChIKeyPPCZHJOQYQANNY-UHFFFAOYSA-N
XLogP12.48
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.01
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline with MolForge

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Related Compounds

6-[3-[(4aS)-6-diphenylphosphoryl-4a,8a-dihydronaphthalen-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[3,2-c]quinoline
CID 144984402
5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole
CID 163610025
2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
CID 142615052
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134302
4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
6-cyclohexa-2,4-dien-1-yl-N-[4-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-2,3,8,9-tetrahydrodibenzothiophen-4-amine
CID 167397408
2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane
CID 148743257
5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134327
3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
CID 123617076
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430340
5-[5-[2-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-6-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163887089
2-bromo-4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)quinazoline
CID 166859951

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline (CID 163876255) is 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline is C1=CCC(C2=CC(C3C=CC(C4=CC5C=CC6=C(C=CCC6)C5C=C4)CC3)N=C(C3C=C(c4nc5sc6ccccc6c5c5ccccc45)C=CC3)N2)C=C1.
What is the InChIKey of 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is PPCZHJOQYQANNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N3S/c1-2-12-34(13-3-1)45-31-46(35-24-21-32(22-25-35)36-27-28-41-37(29-36)26-23-33-11-4-5-16-40(33)41)53-50(52-45)39-15-10-14-38(30-39)49-43-18-7-6-17-42(43)48-44-19-8-9-20-47(44)55-51(48)54-49/h1-3,5-10,12,14,16-21,23-24,26-32,34-35,37,39,41,46H,4,11,13,15,22,25H2,(H,52,53).
What are the key properties of 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline?
5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 732.01 g/mol, XLogP of 12.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[4-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohex-2-en-1-yl]-6-cyclohexa-2,4-dien-1-yl-1,4-dihydropyrimidin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 163876255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).