CID 169052782

C66H46N6OSi — CID 169052782

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c(cccc42)[Si](c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc2-3)c([2H])c1[2H]
InChIInChI=1S/C66H46N6OSi/c1-66(2,3)48-36-37-69-63(38-48)72-57-21-11-10-18-55(57)56-34-28-49(39-59(56)72)73-50-29-35-61-60(40-50)71-43-70(64-53(46-14-6-4-7-15-46)19-12-20-54(64)47-16-8-5-9-17-47)58-22-13-23-62(65(58)71)74(61,51-30-24-44(41-67)25-31-51)52-32-26-45(42-68)27-33-52/h4-40H,1-3H3/i4D,5D,6D,7D,8D,9D,14D,15D,16D,17D
InChIKeyHVRSZCZPNGUKGL-SFKATSICSA-N
MW977.28 g/mol
LogP12.06
Rot. Bonds8

About CID 169052782

CID 169052782 (PubChem CID 169052782) has the molecular formula C66H46N6OSi and a molecular weight of 977.28 g/mol.

Molecular Properties

Compound NameCID 169052782
PubChem CID169052782
Molecular FormulaC66H46N6OSi
Molecular Weight977.28 g/mol
Exact Mass976.41
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c(cccc42)[Si](c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc2-3)c([2H])c1[2H]
InChIInChI=1S/C66H46N6OSi/c1-66(2,3)48-36-37-69-63(38-48)72-57-21-11-10-18-55(57)56-34-28-49(39-59(56)72)73-50-29-35-61-60(40-50)71-43-70(64-53(46-14-6-4-7-15-46)19-12-20-54(64)47-16-8-5-9-17-47)58-22-13-23-62(65(58)71)74(61,51-30-24-44(41-67)25-31-51)52-32-26-45(42-68)27-33-52/h4-40H,1-3H3/i4D,5D,6D,7D,8D,9D,14D,15D,16D,17D
InChIKeyHVRSZCZPNGUKGL-SFKATSICSA-N
XLogP12.06
TPSA83.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.28
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 164734228
CID 164734228
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
CID 155657269
3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-2H-benzimidazol-3-ium-2-id-5-yl]benzonitrile
CID 165161447
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterioethyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176797855
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-propan-2-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176797977
9-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)-2-pyridinyl]-7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole-3-carbonitrile
CID 166052982
CID 164733886
CID 164733886
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)carbazole
CID 169322530
2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 177102179
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,2-dimethylpropyl)carbazole
CID 171609115
9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 171427040
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 157389128

Frequently Asked Questions

What is the IUPAC name of CID 169052782?
The IUPAC name of CID 169052782 (CID 169052782) is not available.
What is the SMILES notation for CID 169052782?
The canonical SMILES for CID 169052782 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n3c4c(cccc42)[Si](c2ccc(C#N)cc2)(c2ccc(C#N)cc2)c2ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc2-3)c([2H])c1[2H].
What is the InChIKey of CID 169052782?
The InChIKey is HVRSZCZPNGUKGL-SFKATSICSA-N. The full InChI is InChI=1S/C66H46N6OSi/c1-66(2,3)48-36-37-69-63(38-48)72-57-21-11-10-18-55(57)56-34-28-49(39-59(56)72)73-50-29-35-61-60(40-50)71-43-70(64-53(46-14-6-4-7-15-46)19-12-20-54(64)47-16-8-5-9-17-47)58-22-13-23-62(65(58)71)74(61,51-30-24-44(41-67)25-31-51)52-32-26-45(42-68)27-33-52/h4-40H,1-3H3/i4D,5D,6D,7D,8D,9D,14D,15D,16D,17D.
What are the key properties of CID 169052782?
CID 169052782 has a molecular weight of 977.28 g/mol, XLogP of 12.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169052782 is sourced from PubChem (CID 169052782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).