CID 171436483

C82H58N4OSi — CID 171436483

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cccc([Si]8(c9ccccc9)c9ccccc9-c9ccccc9-c9ccccc98)c7)c5-6)c4)cc32)c1
InChIInChI=1S/C82H58N4OSi/c1-82(2,3)55-47-48-83-79(50-55)86-74-41-16-13-35-68(74)69-46-45-58(52-76(69)86)87-57-25-20-24-56(51-57)84-53-85-80-61(38-21-39-72(80)66-33-11-7-29-62(66)63-30-8-12-34-67(63)73-40-22-42-75(84)81(73)85)54-23-19-28-60(49-54)88(59-26-5-4-6-27-59)77-43-17-14-36-70(77)64-31-9-10-32-65(64)71-37-15-18-44-78(71)88/h4-52H,1-3H3
InChIKeyCQRURDSCDPZKEJ-UHFFFAOYSA-N
MW1143.48 g/mol
LogP17.30
Rot. Bonds7

About CID 171436483

CID 171436483 (PubChem CID 171436483) has the molecular formula C82H58N4OSi and a molecular weight of 1143.48 g/mol.

Molecular Properties

Compound NameCID 171436483
PubChem CID171436483
Molecular FormulaC82H58N4OSi
Molecular Weight1143.48 g/mol
Exact Mass1142.44
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cccc([Si]8(c9ccccc9)c9ccccc9-c9ccccc9-c9ccccc98)c7)c5-6)c4)cc32)c1
InChIInChI=1S/C82H58N4OSi/c1-82(2,3)55-47-48-83-79(50-55)86-74-41-16-13-35-68(74)69-46-45-58(52-76(69)86)87-57-25-20-24-56(51-57)84-53-85-80-61(38-21-39-72(80)66-33-11-7-29-62(66)63-30-8-12-34-67(63)73-40-22-42-75(84)81(73)85)54-23-19-28-60(49-54)88(59-26-5-4-6-27-59)77-43-17-14-36-70(77)64-31-9-10-32-65(64)71-37-15-18-44-78(71)88/h4-52H,1-3H3
InChIKeyCQRURDSCDPZKEJ-UHFFFAOYSA-N
XLogP17.30
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.48
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171731765
CID 171731765
CID 164733886
CID 164733886
CID 164734024
CID 164734024
CID 171731630
CID 171731630
CID 171046870
CID 171046870
CID 171046778
CID 171046778
CID 164733892
CID 164733892
CID 171047234
CID 171047234
CID 171048374
CID 171048374
CID 171046525
CID 171046525
CID 171048138
CID 171048138
CID 171047996
CID 171047996

Frequently Asked Questions

What is the IUPAC name of CID 171436483?
The IUPAC name of CID 171436483 (CID 171436483) is not available.
What is the SMILES notation for CID 171436483?
The canonical SMILES for CID 171436483 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7cccc([Si]8(c9ccccc9)c9ccccc9-c9ccccc9-c9ccccc98)c7)c5-6)c4)cc32)c1.
What is the InChIKey of CID 171436483?
The InChIKey is CQRURDSCDPZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H58N4OSi/c1-82(2,3)55-47-48-83-79(50-55)86-74-41-16-13-35-68(74)69-46-45-58(52-76(69)86)87-57-25-20-24-56(51-57)84-53-85-80-61(38-21-39-72(80)66-33-11-7-29-62(66)63-30-8-12-34-67(63)73-40-22-42-75(84)81(73)85)54-23-19-28-60(49-54)88(59-26-5-4-6-27-59)77-43-17-14-36-70(77)64-31-9-10-32-65(64)71-37-15-18-44-78(71)88/h4-52H,1-3H3.
What are the key properties of CID 171436483?
CID 171436483 has a molecular weight of 1143.48 g/mol, XLogP of 17.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171436483 is sourced from PubChem (CID 171436483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).