4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline

C49H31NOS — CID 138971683

IUPAC4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
SMILESc1ccc(C2=C(c3ccccc3)c3csc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ncc(-c6ccccc6)c6ccccc56)c(c34)O2)cc1
InChIInChI=1S/C49H31NOS/c1-6-18-32(19-7-1)39-30-50-46(38-29-17-16-28-37(38)39)45-42(34-22-10-3-11-23-34)43(35-24-12-4-13-25-35)49-44-40(31-52-49)41(33-20-8-2-9-21-33)47(51-48(44)45)36-26-14-5-15-27-36/h1-31H
InChIKeyCIUDXSAEDRHWAV-UHFFFAOYSA-N
MW681.86 g/mol
LogP13.43
Rot. Bonds6

About 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline

4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline (PubChem CID 138971683) has the molecular formula C49H31NOS and a molecular weight of 681.86 g/mol. Its IUPAC name is 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline.

Molecular Properties

Compound Name4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
PubChem CID138971683
Molecular FormulaC49H31NOS
Molecular Weight681.86 g/mol
Exact Mass681.21
IUPAC Name4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
SMILESc1ccc(C2=C(c3ccccc3)c3csc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ncc(-c6ccccc6)c6ccccc56)c(c34)O2)cc1
InChIInChI=1S/C49H31NOS/c1-6-18-32(19-7-1)39-30-50-46(38-29-17-16-28-37(38)39)45-42(34-22-10-3-11-23-34)43(35-24-12-4-13-25-35)49-44-40(31-52-49)41(33-20-8-2-9-21-33)47(51-48(44)45)36-26-14-5-15-27-36/h1-31H
InChIKeyCIUDXSAEDRHWAV-UHFFFAOYSA-N
XLogP13.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline with MolForge

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Related Compounds

3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
CID 143670300
2-(4-Fluorophenyl)-6-(16-oxa-24-thiahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17,19,21-undecaen-18-yl)-4-(4-phenylphenyl)pyridine
CID 162700665
3,9,19-Trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722196
3,19-Dimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722474
3,19-Dimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),5,9,12(20),13,15,17-nonaene
CID 164722904
3,9,19-Trimethyl-14-(trifluoromethyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722998
3,4-Diphenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline
CID 138968602
4,5-Diphenyl-7-(3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)thieno[2,3-c]pyridine
CID 138971682
15-[3-(3-Pyridin-2-ylphenoxy)phenyl]-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939697
12-Fluoro-15-[3-[(6-phenyl-2-pyridinyl)oxy]phenyl]-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 164939774
1-(1,1,2,2-Tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165167915
8-Methyl-1-(1,1,2,2-tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165168098

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
The IUPAC name of 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline (CID 138971683) is 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline.
What is the SMILES notation for 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
The canonical SMILES for 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline is c1ccc(C2=C(c3ccccc3)c3csc4c(-c5ccccc5)c(-c5ccccc5)c(-c5ncc(-c6ccccc6)c6ccccc56)c(c34)O2)cc1.
What is the InChIKey of 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
The InChIKey is CIUDXSAEDRHWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NOS/c1-6-18-32(19-7-1)39-30-50-46(38-29-17-16-28-37(38)39)45-42(34-22-10-3-11-23-34)43(35-24-12-4-13-25-35)49-44-40(31-52-49)41(33-20-8-2-9-21-33)47(51-48(44)45)36-26-14-5-15-27-36/h1-31H.
What are the key properties of 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline?
4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline has a molecular weight of 681.86 g/mol, XLogP of 13.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(5,6,10,11-tetraphenyl-7-oxa-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-9-yl)isoquinoline is sourced from PubChem (CID 138971683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).