CID 159617411

C116H93B8S3 — CID 159617411

IUPAC—
SMILES[BH]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C36H22S2.C36H22S.C36H24.CH4B.7CH3B/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)37-33)25-11-5-9-23(21-25)24-10-6-12-26(22-24)28-16-8-18-32-30-14-2-4-20-34(30)38-36(28)32;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-10-25(11-3-1)26-12-8-13-27(22-26)28-14-9-15-29(23-28)30-20-21-35-33-18-5-4-16-31(33)32-17-6-7-19-34(32)36(35)24-30;8*1-2/h1-22H;1-22H;1-24H;2H,1H3;7*1H3
InChIKeyGLKKDRZVGOVJDC-UHFFFAOYSA-N
MW1669.72 g/mol
LogP33.78
Rot. Bonds8

About CID 159617411

CID 159617411 (PubChem CID 159617411) has the molecular formula C116H93B8S3 and a molecular weight of 1669.72 g/mol.

Molecular Properties

Compound NameCID 159617411
PubChem CID159617411
Molecular FormulaC116H93B8S3
Molecular Weight1669.72 g/mol
Exact Mass1669.72
IUPAC Name—
SMILES[BH]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C36H22S2.C36H22S.C36H24.CH4B.7CH3B/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)37-33)25-11-5-9-23(21-25)24-10-6-12-26(22-24)28-16-8-18-32-30-14-2-4-20-34(30)38-36(28)32;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-10-25(11-3-1)26-12-8-13-27(22-26)28-14-9-15-29(23-28)30-20-21-35-33-18-5-4-16-31(33)32-17-6-7-19-34(32)36(35)24-30;8*1-2/h1-22H;1-22H;1-24H;2H,1H3;7*1H3
InChIKeyGLKKDRZVGOVJDC-UHFFFAOYSA-N
XLogP33.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001669.72
LogP ≤ 533.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
3-(4-triphenylen-2-yldibenzothiophen-2-yl)-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 134492219
4-[3-[9-phenyl-10-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261875
2-[6-[4-[6-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]-3-(6-phenyldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]-6-triphenylen-2-yldibenzothiophene
CID 134203852
4-[2-(4-dibenzothiophen-4-yl-2-triphenylen-2-ylphenyl)-5-triphenylen-2-ylphenyl]-6-phenyldibenzothiophene
CID 146655582

Frequently Asked Questions

What is the IUPAC name of CID 159617411?
The IUPAC name of CID 159617411 (CID 159617411) is not available.
What is the SMILES notation for CID 159617411?
The canonical SMILES for CID 159617411 is [BH]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.
What is the InChIKey of CID 159617411?
The InChIKey is GLKKDRZVGOVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S2.C36H22S.C36H24.CH4B.7CH3B/c1-3-19-33-29(13-1)31-17-7-15-27(35(31)37-33)25-11-5-9-23(21-25)24-10-6-12-26(22-24)28-16-8-18-32-30-14-2-4-20-34(30)38-36(28)32;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33;1-2-10-25(11-3-1)26-12-8-13-27(22-26)28-14-9-15-29(23-28)30-20-21-35-33-18-5-4-16-31(33)32-17-6-7-19-34(32)36(35)24-30;8*1-2/h1-22H;1-22H;1-24H;2H,1H3;7*1H3.
What are the key properties of CID 159617411?
CID 159617411 has a molecular weight of 1669.72 g/mol, XLogP of 33.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159617411 is sourced from PubChem (CID 159617411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).