9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline

C41H26N2S — CID 142462446

IUPAC9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline
SMILESC1=Cc2ccc3ccc(-c4ccc5sc6cccc(-c7cccc8ncccc78)c6c5c4)nc3c2CC=C1c1ccccc1
InChIInChI=1S/C41H26N2S/c1-2-7-26(8-3-1)27-14-15-28-16-17-29-19-22-36(43-41(29)31(28)21-18-27)30-20-23-38-35(25-30)40-34(10-5-13-39(40)44-38)32-9-4-12-37-33(32)11-6-24-42-37/h1-20,22-25H,21H2
InChIKeyXYAYUZPGYZUMJI-UHFFFAOYSA-N
MW578.74 g/mol
LogP11.14
Rot. Bonds3

About 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline

9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline (PubChem CID 142462446) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline.

Molecular Properties

Compound Name9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline
PubChem CID142462446
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC Name9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline
SMILESC1=Cc2ccc3ccc(-c4ccc5sc6cccc(-c7cccc8ncccc78)c6c5c4)nc3c2CC=C1c1ccccc1
InChIInChI=1S/C41H26N2S/c1-2-7-26(8-3-1)27-14-15-28-16-17-29-19-22-36(43-41(29)31(28)21-18-27)30-20-23-38-35(25-30)40-34(10-5-13-39(40)44-38)32-9-4-12-37-33(32)11-6-24-42-37/h1-20,22-25H,21H2
InChIKeyXYAYUZPGYZUMJI-UHFFFAOYSA-N
XLogP11.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277511
22-[3-[6-(9-phenyl-11H-cyclohepta[h]quinolin-2-yl)-3-pyridinyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146231081
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 146367503
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
CID 146210879
10-[8-(3-triphenylen-2-ylphenyl)dibenzothiophen-1-yl]benzo[h][1,6]naphthyridine
CID 146300765
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-(3-dibenzothiophen-2-ylphenyl)-9-fluoranthen-3-yl-1,10-phenanthroline
CID 90050017

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline?
The IUPAC name of 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline (CID 142462446) is 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline.
What is the SMILES notation for 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline?
The canonical SMILES for 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline is C1=Cc2ccc3ccc(-c4ccc5sc6cccc(-c7cccc8ncccc78)c6c5c4)nc3c2CC=C1c1ccccc1.
What is the InChIKey of 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline?
The InChIKey is XYAYUZPGYZUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-7-26(8-3-1)27-14-15-28-16-17-29-19-22-36(43-41(29)31(28)21-18-27)30-20-23-38-35(25-30)40-34(10-5-13-39(40)44-38)32-9-4-12-37-33(32)11-6-24-42-37/h1-20,22-25H,21H2.
What are the key properties of 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline?
9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline has a molecular weight of 578.74 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(9-quinolin-5-yldibenzothiophen-2-yl)-11H-cyclohepta[h]quinoline is sourced from PubChem (CID 142462446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).