CID 166902415

C64H52N2S — CID 166902415

IUPAC—
SMILESC1=C2C(CC3=C1c1ccccc1C31CCCCC1)c1ccc(-c3ccc4sc5c(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)cccc5c4c3)cc1C21CCCCC1
InChIInChI=1S/C64H52N2S/c1-5-16-41(17-6-1)42-24-26-43(27-25-42)58-40-59(66-62(65-58)44-18-7-2-8-19-44)50-22-15-21-49-53-36-45(29-31-60(53)67-61(49)50)46-28-30-48-52-39-56-51(38-57(52)64(55(48)37-46)34-13-4-14-35-64)47-20-9-10-23-54(47)63(56)32-11-3-12-33-63/h1-2,5-10,15-31,36-38,40,52H,3-4,11-14,32-35,39H2
InChIKeyXVXAYTHYHVQQCJ-UHFFFAOYSA-N
MW881.20 g/mol
LogP17.48
Rot. Bonds5

About CID 166902415

CID 166902415 (PubChem CID 166902415) has the molecular formula C64H52N2S and a molecular weight of 881.20 g/mol.

Molecular Properties

Compound NameCID 166902415
PubChem CID166902415
Molecular FormulaC64H52N2S
Molecular Weight881.20 g/mol
Exact Mass880.39
IUPAC Name—
SMILESC1=C2C(CC3=C1c1ccccc1C31CCCCC1)c1ccc(-c3ccc4sc5c(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)cccc5c4c3)cc1C21CCCCC1
InChIInChI=1S/C64H52N2S/c1-5-16-41(17-6-1)42-24-26-43(27-25-42)58-40-59(66-62(65-58)44-18-7-2-8-19-44)50-22-15-21-49-53-36-45(29-31-60(53)67-61(49)50)46-28-30-48-52-39-56-51(38-57(52)64(55(48)37-46)34-13-4-14-35-64)47-20-9-10-23-54(47)63(56)32-11-3-12-33-63/h1-2,5-10,15-31,36-38,40,52H,3-4,11-14,32-35,39H2
InChIKeyXVXAYTHYHVQQCJ-UHFFFAOYSA-N
XLogP17.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.20
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
CID 166902505
2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine
CID 161130364
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-3'-yldibenzofuran-2-yl)pyrimidine;2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-3'-yldibenzothiophen-2-yl)pyrimidine
CID 159948006
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155050562
2,4-diphenyl-6-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159598295
2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159445296
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363854
2-phenyl-4-(11-phenylnaphtho[2,1-b][1]benzothiol-8-yl)-6-[3-(3-phenyl-5-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]pyrimidine
CID 174304600
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276

Frequently Asked Questions

What is the IUPAC name of CID 166902415?
The IUPAC name of CID 166902415 (CID 166902415) is not available.
What is the SMILES notation for CID 166902415?
The canonical SMILES for CID 166902415 is C1=C2C(CC3=C1c1ccccc1C31CCCCC1)c1ccc(-c3ccc4sc5c(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)cccc5c4c3)cc1C21CCCCC1.
What is the InChIKey of CID 166902415?
The InChIKey is XVXAYTHYHVQQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52N2S/c1-5-16-41(17-6-1)42-24-26-43(27-25-42)58-40-59(66-62(65-58)44-18-7-2-8-19-44)50-22-15-21-49-53-36-45(29-31-60(53)67-61(49)50)46-28-30-48-52-39-56-51(38-57(52)64(55(48)37-46)34-13-4-14-35-64)47-20-9-10-23-54(47)63(56)32-11-3-12-33-63/h1-2,5-10,15-31,36-38,40,52H,3-4,11-14,32-35,39H2.
What are the key properties of CID 166902415?
CID 166902415 has a molecular weight of 881.20 g/mol, XLogP of 17.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166902415 is sourced from PubChem (CID 166902415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).