CID 172504637

C68H54N4OSi — CID 172504637

IUPAC—
SMILESCC(C)(C)c1ccc([Si]2(c3ccc(C(C)(C)C)cc3)c3cccnc3-n3c4cc(Oc5cccc(-n6[c-][n+]7c8c(cccc86)-c6ccccc6-c6ccccc6-c6ccccc6-7)c5)ccc4c4cccc2c43)cc1
InChIInChI=1S/C68H54N4OSi/c1-67(2,3)44-30-35-49(36-31-44)74(50-37-32-45(33-38-50)68(4,5)6)62-28-15-25-58-56-39-34-48(42-61(56)72(65(58)62)66-63(74)29-16-40-69-66)73-47-18-13-17-46(41-47)70-43-71-59-26-12-11-23-55(59)53-21-9-7-19-51(53)52-20-8-10-22-54(52)57-24-14-27-60(70)64(57)71/h7-42H,1-6H3
InChIKeyCHSAFFJSLFXRCW-UHFFFAOYSA-N
MW971.29 g/mol
LogP13.59
Rot. Bonds5

About CID 172504637

CID 172504637 (PubChem CID 172504637) has the molecular formula C68H54N4OSi and a molecular weight of 971.29 g/mol.

Molecular Properties

Compound NameCID 172504637
PubChem CID172504637
Molecular FormulaC68H54N4OSi
Molecular Weight971.29 g/mol
Exact Mass970.41
IUPAC Name—
SMILESCC(C)(C)c1ccc([Si]2(c3ccc(C(C)(C)C)cc3)c3cccnc3-n3c4cc(Oc5cccc(-n6[c-][n+]7c8c(cccc86)-c6ccccc6-c6ccccc6-c6ccccc6-7)c5)ccc4c4cccc2c43)cc1
InChIInChI=1S/C68H54N4OSi/c1-67(2,3)44-30-35-49(36-31-44)74(50-37-32-45(33-38-50)68(4,5)6)62-28-15-25-58-56-39-34-48(42-61(56)72(65(58)62)66-63(74)29-16-40-69-66)73-47-18-13-17-46(41-47)70-43-71-59-26-12-11-23-55(59)53-21-9-7-19-51(53)52-20-8-10-22-54(52)57-24-14-27-60(70)64(57)71/h7-42H,1-6H3
InChIKeyCHSAFFJSLFXRCW-UHFFFAOYSA-N
XLogP13.59
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.29
LogP ≤ 513.59
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

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CID 177303419
CID 177303419
CID 177303491
CID 177303491
CID 171578879
CID 171578879
CID 164734024
CID 164734024
CID 164733886
CID 164733886
CID 171046870
CID 171046870
CID 171731765
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CID 171046525
CID 171046525

Frequently Asked Questions

What is the IUPAC name of CID 172504637?
The IUPAC name of CID 172504637 (CID 172504637) is not available.
What is the SMILES notation for CID 172504637?
The canonical SMILES for CID 172504637 is CC(C)(C)c1ccc([Si]2(c3ccc(C(C)(C)C)cc3)c3cccnc3-n3c4cc(Oc5cccc(-n6[c-][n+]7c8c(cccc86)-c6ccccc6-c6ccccc6-c6ccccc6-7)c5)ccc4c4cccc2c43)cc1.
What is the InChIKey of CID 172504637?
The InChIKey is CHSAFFJSLFXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N4OSi/c1-67(2,3)44-30-35-49(36-31-44)74(50-37-32-45(33-38-50)68(4,5)6)62-28-15-25-58-56-39-34-48(42-61(56)72(65(58)62)66-63(74)29-16-40-69-66)73-47-18-13-17-46(41-47)70-43-71-59-26-12-11-23-55(59)53-21-9-7-19-51(53)52-20-8-10-22-54(52)57-24-14-27-60(70)64(57)71/h7-42H,1-6H3.
What are the key properties of CID 172504637?
CID 172504637 has a molecular weight of 971.29 g/mol, XLogP of 13.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504637 is sourced from PubChem (CID 172504637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).