CID 177494305

C50H50N10O4Si — CID 177494305

IUPAC—
SMILESCC1(C)CC(O[Si]2(OC3CC(C)(C)N([O])C(C)(C)C3)n3c4c5ccccc5c3/N=C3\N=C(/N=c5/c6ccccc6/c(n52)=N/C2=N/C(=N\4)c4ccccc42)c2ccccc23)CC(C)(C)N1[O]
InChIInChI=1S/C50H50N10O4Si/c1-47(2)25-29(26-48(3,4)59(47)61)63-65(64-30-27-49(5,6)60(62)50(7,8)28-30)57-43-35-21-13-14-22-36(35)45(57)55-41-33-19-11-12-20-34(33)42(52-41)56-46-38-24-16-15-23-37(38)44(58(46)65)54-40-32-18-10-9-17-31(32)39(51-40)53-43/h9-24,29-30H,25-28H2,1-8H3/b53-39-,53-43-,54-40-,54-44-,55-41-,55-45-,56-42-,56-46-
InChIKeyDLSGZBRVGPBMDV-HZTXYMAMSA-N
MW883.10 g/mol
LogP8.14
Rot. Bonds4

About CID 177494305

CID 177494305 (PubChem CID 177494305) has the molecular formula C50H50N10O4Si and a molecular weight of 883.10 g/mol.

Molecular Properties

Compound NameCID 177494305
PubChem CID177494305
Molecular FormulaC50H50N10O4Si
Molecular Weight883.10 g/mol
Exact Mass882.38
IUPAC Name—
SMILESCC1(C)CC(O[Si]2(OC3CC(C)(C)N([O])C(C)(C)C3)n3c4c5ccccc5c3/N=C3\N=C(/N=c5/c6ccccc6/c(n52)=N/C2=N/C(=N\4)c4ccccc42)c2ccccc23)CC(C)(C)N1[O]
InChIInChI=1S/C50H50N10O4Si/c1-47(2)25-29(26-48(3,4)59(47)61)63-65(64-30-27-49(5,6)60(62)50(7,8)28-30)57-43-35-21-13-14-22-36(35)45(57)55-41-33-19-11-12-20-34(33)42(52-41)56-46-38-24-16-15-23-37(38)44(58(46)65)54-40-32-18-10-9-17-31(32)39(51-40)53-43/h9-24,29-30H,25-28H2,1-8H3/b53-39-,53-43-,54-40-,54-44-,55-41-,55-45-,56-42-,56-46-
InChIKeyDLSGZBRVGPBMDV-HZTXYMAMSA-N
XLogP8.14
TPSA148.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177494305?
The IUPAC name of CID 177494305 (CID 177494305) is not available.
What is the SMILES notation for CID 177494305?
The canonical SMILES for CID 177494305 is CC1(C)CC(O[Si]2(OC3CC(C)(C)N([O])C(C)(C)C3)n3c4c5ccccc5c3/N=C3\N=C(/N=c5/c6ccccc6/c(n52)=N/C2=N/C(=N\4)c4ccccc42)c2ccccc23)CC(C)(C)N1[O].
What is the InChIKey of CID 177494305?
The InChIKey is DLSGZBRVGPBMDV-HZTXYMAMSA-N. The full InChI is InChI=1S/C50H50N10O4Si/c1-47(2)25-29(26-48(3,4)59(47)61)63-65(64-30-27-49(5,6)60(62)50(7,8)28-30)57-43-35-21-13-14-22-36(35)45(57)55-41-33-19-11-12-20-34(33)42(52-41)56-46-38-24-16-15-23-37(38)44(58(46)65)54-40-32-18-10-9-17-31(32)39(51-40)53-43/h9-24,29-30H,25-28H2,1-8H3/b53-39-,53-43-,54-40-,54-44-,55-41-,55-45-,56-42-,56-46-.
What are the key properties of CID 177494305?
CID 177494305 has a molecular weight of 883.10 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177494305 is sourced from PubChem (CID 177494305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).