CID 173198381

C58H47GeO2 — CID 173198381

IUPAC—
SMILESCOc1c2ccccc2c(C2C=CC=CC3=C2C=C(C)C3[Ge](c2ccccc2)C2C(C)=CC3=C2C=CC=CC3c2c3ccccc3c(OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C58H47GeO2/c1-36-34-51-43(53-39-22-10-16-30-47(39)57(60-3)48-31-17-11-23-40(48)53)26-8-14-28-45(51)55(36)59(38-20-6-5-7-21-38)56-37(2)35-52-44(27-9-15-29-46(52)56)54-41-24-12-18-32-49(41)58(61-4)50-33-19-13-25-42(50)54/h5-35,43-44,55-56H,1-4H3
InChIKeyMKJRHZIJWCZIHI-UHFFFAOYSA-N
MW848.62 g/mol
LogP14.09
Rot. Bonds7

About CID 173198381

CID 173198381 (PubChem CID 173198381) has the molecular formula C58H47GeO2 and a molecular weight of 848.62 g/mol.

Molecular Properties

Compound NameCID 173198381
PubChem CID173198381
Molecular FormulaC58H47GeO2
Molecular Weight848.62 g/mol
Exact Mass849.28
IUPAC Name—
SMILESCOc1c2ccccc2c(C2C=CC=CC3=C2C=C(C)C3[Ge](c2ccccc2)C2C(C)=CC3=C2C=CC=CC3c2c3ccccc3c(OC)c3ccccc23)c2ccccc12
InChIInChI=1S/C58H47GeO2/c1-36-34-51-43(53-39-22-10-16-30-47(39)57(60-3)48-31-17-11-23-40(48)53)26-8-14-28-45(51)55(36)59(38-20-6-5-7-21-38)56-37(2)35-52-44(27-9-15-29-46(52)56)54-41-24-12-18-32-49(41)58(61-4)50-33-19-13-25-42(50)54/h5-35,43-44,55-56H,1-4H3
InChIKeyMKJRHZIJWCZIHI-UHFFFAOYSA-N
XLogP14.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.62
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173198381?
The IUPAC name of CID 173198381 (CID 173198381) is not available.
What is the SMILES notation for CID 173198381?
The canonical SMILES for CID 173198381 is COc1c2ccccc2c(C2C=CC=CC3=C2C=C(C)C3[Ge](c2ccccc2)C2C(C)=CC3=C2C=CC=CC3c2c3ccccc3c(OC)c3ccccc23)c2ccccc12.
What is the InChIKey of CID 173198381?
The InChIKey is MKJRHZIJWCZIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47GeO2/c1-36-34-51-43(53-39-22-10-16-30-47(39)57(60-3)48-31-17-11-23-40(48)53)26-8-14-28-45(51)55(36)59(38-20-6-5-7-21-38)56-37(2)35-52-44(27-9-15-29-46(52)56)54-41-24-12-18-32-49(41)58(61-4)50-33-19-13-25-42(50)54/h5-35,43-44,55-56H,1-4H3.
What are the key properties of CID 173198381?
CID 173198381 has a molecular weight of 848.62 g/mol, XLogP of 14.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198381 is sourced from PubChem (CID 173198381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).