CID 168743623

C55H46GeN4O — CID 168743623

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccc([Ge](C)(C)C)cc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccccc5-6)c4)cc32)c1
InChIInChI=1S/C55H46GeN4O/c1-55(2,3)36-29-30-57-53(31-36)60-50-28-25-37(56(4,5)6)32-48(50)46-27-26-40(34-52(46)60)61-39-16-13-15-38(33-39)58-35-59-49-23-12-11-21-45(49)43-19-9-7-17-41(43)42-18-8-10-20-44(42)47-22-14-24-51(58)54(47)59/h7-34H,1-6H3
InChIKeyQLRDZOUDVMQKLV-UHFFFAOYSA-N
MW851.61 g/mol
LogP13.15
Rot. Bonds5

About CID 168743623

CID 168743623 (PubChem CID 168743623) has the molecular formula C55H46GeN4O and a molecular weight of 851.61 g/mol.

Molecular Properties

Compound NameCID 168743623
PubChem CID168743623
Molecular FormulaC55H46GeN4O
Molecular Weight851.61 g/mol
Exact Mass852.29
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccc([Ge](C)(C)C)cc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccccc5-6)c4)cc32)c1
InChIInChI=1S/C55H46GeN4O/c1-55(2,3)36-29-30-57-53(31-36)60-50-28-25-37(56(4,5)6)32-48(50)46-27-26-40(34-52(46)60)61-39-16-13-15-38(33-39)58-35-59-49-23-12-11-21-45(49)43-19-9-7-17-41(43)42-18-8-10-20-44(42)47-22-14-24-51(58)54(47)59/h7-34H,1-6H3
InChIKeyQLRDZOUDVMQKLV-UHFFFAOYSA-N
XLogP13.15
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.61
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 168743623?
The IUPAC name of CID 168743623 (CID 168743623) is not available.
What is the SMILES notation for CID 168743623?
The canonical SMILES for CID 168743623 is CC(C)(C)c1ccnc(-n2c3ccc([Ge](C)(C)C)cc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccccc5-6)c4)cc32)c1.
What is the InChIKey of CID 168743623?
The InChIKey is QLRDZOUDVMQKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46GeN4O/c1-55(2,3)36-29-30-57-53(31-36)60-50-28-25-37(56(4,5)6)32-48(50)46-27-26-40(34-52(46)60)61-39-16-13-15-38(33-39)58-35-59-49-23-12-11-21-45(49)43-19-9-7-17-41(43)42-18-8-10-20-44(42)47-22-14-24-51(58)54(47)59/h7-34H,1-6H3.
What are the key properties of CID 168743623?
CID 168743623 has a molecular weight of 851.61 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168743623 is sourced from PubChem (CID 168743623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).