CID 146184561

C64H40N2S — CID 146184561

IUPAC—
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc5c4Sc4ccccc4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c3)n2)cc1
InChIInChI=1S/C64H40N2S/c1-2-19-42(20-3-1)58-40-59(45-37-36-41-18-4-5-21-43(41)38-45)66-62(65-58)46-23-16-22-44(39-46)47-26-17-34-57-61(47)67-60-35-15-14-33-56(60)64(57)54-31-12-10-29-52(54)63(53-30-11-13-32-55(53)64)50-27-8-6-24-48(50)49-25-7-9-28-51(49)63/h1-40H
InChIKeyHUWBTGNHCCCJKL-UHFFFAOYSA-N
MW869.11 g/mol
LogP15.82
Rot. Bonds4

About CID 146184561

CID 146184561 (PubChem CID 146184561) has the molecular formula C64H40N2S and a molecular weight of 869.11 g/mol.

Molecular Properties

Compound NameCID 146184561
PubChem CID146184561
Molecular FormulaC64H40N2S
Molecular Weight869.11 g/mol
Exact Mass868.29
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc5c4Sc4ccccc4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c3)n2)cc1
InChIInChI=1S/C64H40N2S/c1-2-19-42(20-3-1)58-40-59(45-37-36-41-18-4-5-21-43(41)38-45)66-62(65-58)46-23-16-22-44(39-46)47-26-17-34-57-61(47)67-60-35-15-14-33-56(60)64(57)54-31-12-10-29-52(54)63(53-30-11-13-32-55(53)64)50-27-8-6-24-48(50)49-25-7-9-28-51(49)63/h1-40H
InChIKeyHUWBTGNHCCCJKL-UHFFFAOYSA-N
XLogP15.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
2-naphthalen-2-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazine
CID 146327029
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 146494903
4-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158657443
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
4-naphthalen-1-yl-6-phenyl-2-[6'-[6-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)naphthalen-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737875
2-naphthalen-2-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 166737951

Frequently Asked Questions

What is the IUPAC name of CID 146184561?
The IUPAC name of CID 146184561 (CID 146184561) is not available.
What is the SMILES notation for CID 146184561?
The canonical SMILES for CID 146184561 is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc5c4Sc4ccccc4C54c5ccccc5C5(c6ccccc6-c6ccccc65)c5ccccc54)c3)n2)cc1.
What is the InChIKey of CID 146184561?
The InChIKey is HUWBTGNHCCCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2S/c1-2-19-42(20-3-1)58-40-59(45-37-36-41-18-4-5-21-43(41)38-45)66-62(65-58)46-23-16-22-44(39-46)47-26-17-34-57-61(47)67-60-35-15-14-33-56(60)64(57)54-31-12-10-29-52(54)63(53-30-11-13-32-55(53)64)50-27-8-6-24-48(50)49-25-7-9-28-51(49)63/h1-40H.
What are the key properties of CID 146184561?
CID 146184561 has a molecular weight of 869.11 g/mol, XLogP of 15.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146184561 is sourced from PubChem (CID 146184561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).