CID 176825213

C62H51N3Si — CID 176825213

IUPAC—
SMILES[2H]C1([2H])CC2(CCCCC2)CC([2H])([2H])C12c1ccccc1-c1ccc(-c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)cc12
InChIInChI=1S/C62H51N3Si/c1-6-18-43(19-7-1)58-63-59(44-20-8-2-9-21-44)65-60(64-58)47-30-33-53-52-32-29-46(41-56(52)66(57(53)42-47,48-22-10-3-11-23-48)49-24-12-4-13-25-49)45-28-31-51-50-26-14-15-27-54(50)62(55(51)40-45)38-36-61(37-39-62)34-16-5-17-35-61/h1-4,6-15,18-33,40-42H,5,16-17,34-39H2/i38D2,39D2
InChIKeyKTTOVLCMTWIWJC-ZDKGDNNSSA-N
MW870.22 g/mol
LogP12.69
Rot. Bonds6

About CID 176825213

CID 176825213 (PubChem CID 176825213) has the molecular formula C62H51N3Si and a molecular weight of 870.22 g/mol.

Molecular Properties

Compound NameCID 176825213
PubChem CID176825213
Molecular FormulaC62H51N3Si
Molecular Weight870.22 g/mol
Exact Mass869.41
IUPAC Name—
SMILES[2H]C1([2H])CC2(CCCCC2)CC([2H])([2H])C12c1ccccc1-c1ccc(-c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)cc12
InChIInChI=1S/C62H51N3Si/c1-6-18-43(19-7-1)58-63-59(44-20-8-2-9-21-44)65-60(64-58)47-30-33-53-52-32-29-46(41-56(52)66(57(53)42-47,48-22-10-3-11-23-48)49-24-12-4-13-25-49)45-28-31-51-50-26-14-15-27-54(50)62(55(51)40-45)38-36-61(37-39-62)34-16-5-17-35-61/h1-4,6-15,18-33,40-42H,5,16-17,34-39H2/i38D2,39D2
InChIKeyKTTOVLCMTWIWJC-ZDKGDNNSSA-N
XLogP12.69
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.22
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 176825215
CID 176825215
CID 176825210
CID 176825210
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159514358
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159556137
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176825067
2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine
CID 176825227
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
2,4-diphenyl-6-[4-phenyl-3-(1,1,3,3-tetradeuterio-5,5-dimethylspiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-1,3,5-triazine
CID 176825136
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554

Frequently Asked Questions

What is the IUPAC name of CID 176825213?
The IUPAC name of CID 176825213 (CID 176825213) is not available.
What is the SMILES notation for CID 176825213?
The canonical SMILES for CID 176825213 is [2H]C1([2H])CC2(CCCCC2)CC([2H])([2H])C12c1ccccc1-c1ccc(-c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc3-4)cc12.
What is the InChIKey of CID 176825213?
The InChIKey is KTTOVLCMTWIWJC-ZDKGDNNSSA-N. The full InChI is InChI=1S/C62H51N3Si/c1-6-18-43(19-7-1)58-63-59(44-20-8-2-9-21-44)65-60(64-58)47-30-33-53-52-32-29-46(41-56(52)66(57(53)42-47,48-22-10-3-11-23-48)49-24-12-4-13-25-49)45-28-31-51-50-26-14-15-27-54(50)62(55(51)40-45)38-36-61(37-39-62)34-16-5-17-35-61/h1-4,6-15,18-33,40-42H,5,16-17,34-39H2/i38D2,39D2.
What are the key properties of CID 176825213?
CID 176825213 has a molecular weight of 870.22 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176825213 is sourced from PubChem (CID 176825213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).