CID 102222126

C33H39N2O2 — CID 102222126

IUPAC—
SMILESCOc1cc(C(C)(C)C)cc2c1-c1c3c(cc(C(C)(C)C)cc3nc3cc(C(C)(C)C)cc(OC)c13)[N]2
InChIInChI=1S/C33H39N2O2/c1-31(2,3)18-12-21-27-22(13-18)35-24-15-20(33(7,8)9)17-26(37-11)29(24)30(27)28-23(34-21)14-19(32(4,5)6)16-25(28)36-10/h12-17H,1-11H3
InChIKeyNRYNIPXGWNBOMU-UHFFFAOYSA-N
MW495.69 g/mol
LogP8.85
Rot. Bonds2

About CID 102222126

CID 102222126 (PubChem CID 102222126) has the molecular formula C33H39N2O2 and a molecular weight of 495.69 g/mol.

Molecular Properties

Compound NameCID 102222126
PubChem CID102222126
Molecular FormulaC33H39N2O2
Molecular Weight495.69 g/mol
Exact Mass495.30
IUPAC Name—
SMILESCOc1cc(C(C)(C)C)cc2c1-c1c3c(cc(C(C)(C)C)cc3nc3cc(C(C)(C)C)cc(OC)c13)[N]2
InChIInChI=1S/C33H39N2O2/c1-31(2,3)18-12-21-27-22(13-18)35-24-15-20(33(7,8)9)17-26(37-11)29(24)30(27)28-23(34-21)14-19(32(4,5)6)16-25(28)36-10/h12-17H,1-11H3
InChIKeyNRYNIPXGWNBOMU-UHFFFAOYSA-N
XLogP8.85
TPSA45.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 102222126?
The IUPAC name of CID 102222126 (CID 102222126) is not available.
What is the SMILES notation for CID 102222126?
The canonical SMILES for CID 102222126 is COc1cc(C(C)(C)C)cc2c1-c1c3c(cc(C(C)(C)C)cc3nc3cc(C(C)(C)C)cc(OC)c13)[N]2.
What is the InChIKey of CID 102222126?
The InChIKey is NRYNIPXGWNBOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N2O2/c1-31(2,3)18-12-21-27-22(13-18)35-24-15-20(33(7,8)9)17-26(37-11)29(24)30(27)28-23(34-21)14-19(32(4,5)6)16-25(28)36-10/h12-17H,1-11H3.
What are the key properties of CID 102222126?
CID 102222126 has a molecular weight of 495.69 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102222126 is sourced from PubChem (CID 102222126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).