CID 129022944

C60H36N2O — CID 129022944

IUPAC—
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc5oc6ccccc6c5c3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)n2)cc1
InChIInChI=1S/C60H36N2O/c1-3-17-37(18-4-1)52-36-53(38-19-5-2-6-20-38)62-58(61-52)39-31-33-47-44(35-39)42-32-34-55-56(43-23-9-16-30-54(43)63-55)57(42)60(47)50-28-14-12-26-48(50)59(49-27-13-15-29-51(49)60)45-24-10-7-21-40(45)41-22-8-11-25-46(41)59/h1-36H
InChIKeyXQLUFVGODSJPRK-UHFFFAOYSA-N
MW800.96 g/mol
LogP14.42
Rot. Bonds3

About CID 129022944

CID 129022944 (PubChem CID 129022944) has the molecular formula C60H36N2O and a molecular weight of 800.96 g/mol.

Molecular Properties

Compound NameCID 129022944
PubChem CID129022944
Molecular FormulaC60H36N2O
Molecular Weight800.96 g/mol
Exact Mass800.28
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc5oc6ccccc6c5c3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)n2)cc1
InChIInChI=1S/C60H36N2O/c1-3-17-37(18-4-1)52-36-53(38-19-5-2-6-20-38)62-58(61-52)39-31-33-47-44(35-39)42-32-34-55-56(43-23-9-16-30-54(43)63-55)57(42)60(47)50-28-14-12-26-48(50)59(49-27-13-15-29-51(49)60)45-24-10-7-21-40(45)41-22-8-11-25-46(41)59/h1-36H
InChIKeyXQLUFVGODSJPRK-UHFFFAOYSA-N
XLogP14.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 129022944?
The IUPAC name of CID 129022944 (CID 129022944) is not available.
What is the SMILES notation for CID 129022944?
The canonical SMILES for CID 129022944 is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)-c3ccc5oc6ccccc6c5c3C43c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)n2)cc1.
What is the InChIKey of CID 129022944?
The InChIKey is XQLUFVGODSJPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2O/c1-3-17-37(18-4-1)52-36-53(38-19-5-2-6-20-38)62-58(61-52)39-31-33-47-44(35-39)42-32-34-55-56(43-23-9-16-30-54(43)63-55)57(42)60(47)50-28-14-12-26-48(50)59(49-27-13-15-29-51(49)60)45-24-10-7-21-40(45)41-22-8-11-25-46(41)59/h1-36H.
What are the key properties of CID 129022944?
CID 129022944 has a molecular weight of 800.96 g/mol, XLogP of 14.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129022944 is sourced from PubChem (CID 129022944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).