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

C55H46N4S — CID 163887089

IUPAC5-[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
SMILESC1=CCC(C2C=C(c3cc(C4=CC=CC(c5nc6c7ccccc7sc6c6ccccc56)C4)nc(C4=CC=C(N5C6=C(CCC=C6)C6C=CC=CC65)CC4)n3)C=CC2)C=C1
InChIInChI=1S/C55H46N4S/c1-2-14-35(15-3-1)37-16-12-17-38(32-37)47-34-48(57-55(56-47)36-28-30-41(31-29-36)59-49-25-9-6-20-42(49)43-21-7-10-26-50(43)59)39-18-13-19-40(33-39)52-44-22-4-5-23-45(44)54-53(58-52)46-24-8-11-27-51(46)60-54/h1-6,8-14,17-20,22-28,30,32,34-35,37,40,42,49H,7,15-16,21,29,31,33H2
InChIKeyPYHRMZXINCTYOJ-UHFFFAOYSA-N
MW795.07 g/mol
LogP13.70
Rot. Bonds6

About 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

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 (PubChem CID 163887089) has the molecular formula C55H46N4S and a molecular weight of 795.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID163887089
Molecular FormulaC55H46N4S
Molecular Weight795.07 g/mol
Exact Mass794.34
IUPAC Name5-[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
SMILESC1=CCC(C2C=C(c3cc(C4=CC=CC(c5nc6c7ccccc7sc6c6ccccc56)C4)nc(C4=CC=C(N5C6=C(CCC=C6)C6C=CC=CC65)CC4)n3)C=CC2)C=C1
InChIInChI=1S/C55H46N4S/c1-2-14-35(15-3-1)37-16-12-17-38(32-37)47-34-48(57-55(56-47)36-28-30-41(31-29-36)59-49-25-9-6-20-42(49)43-21-7-10-26-50(43)59)39-18-13-19-40(33-39)52-44-22-4-5-23-45(44)54-53(58-52)46-24-8-11-27-51(46)60-54/h1-6,8-14,17-20,22-28,30,32,34-35,37,40,42,49H,7,15-16,21,29,31,33H2
InChIKeyPYHRMZXINCTYOJ-UHFFFAOYSA-N
XLogP13.70
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.07
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556072
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
4-[3-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]pyridine-2,5-dicarbonitrile
CID 146538513
N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine
CID 168814507
2-[(4bS)-9-[4-[4-(3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-3,4,4b,8a-tetrahydrocarbazol-4-yl]-9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 131982515
1-(3,4,4b,8a-tetrahydrocarbazol-9-yl)-9-[9-(2,6-diphenylphenyl)carbazol-1-yl]carbazole
CID 170375431
5-[4-[6-cyclohexa-2,4-dien-1-yl-2-(3-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-methylpyrimidin-4-yl]phenyl]-3-(7,8-dihydrobenzo[a]carbazol-11-yl)-3,4-dihydrobenzo[b]carbazole
CID 139569910
6-[2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4-[4-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 153304570
[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane
CID 163916476
N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129301012
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene
CID 142397095
5-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-3-(3-phenylcyclohexa-2,4-dien-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 67149622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(C2C=C(c3cc(C4=CC=CC(c5nc6c7ccccc7sc6c6ccccc56)C4)nc(C4=CC=C(N5C6=C(CCC=C6)C6C=CC=CC65)CC4)n3)C=CC2)C=C1.
What is the InChIKey of 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?
The InChIKey is PYHRMZXINCTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4S/c1-2-14-35(15-3-1)37-16-12-17-38(32-37)47-34-48(57-55(56-47)36-28-30-41(31-29-36)59-49-25-9-6-20-42(49)43-21-7-10-26-50(43)59)39-18-13-19-40(33-39)52-44-22-4-5-23-45(44)54-53(58-52)46-24-8-11-27-51(46)60-54/h1-6,8-14,17-20,22-28,30,32,34-35,37,40,42,49H,7,15-16,21,29,31,33H2.
What are the key properties of 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?
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 has a molecular weight of 795.07 g/mol, XLogP of 13.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163887089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).