CID 101411208

C40H50N4O2 — CID 101411208

IUPAC—
SMILESCCOC(=O)Cc1cc2[nH]c1C1(CCCC1)c1ccc([nH]1)C1(CCCC1)c1ccc([nH]1)C1(CCCC1)c1ccc([nH]1)C21CCCC1
InChIInChI=1S/C40H50N4O2/c1-2-46-35(45)26-27-25-34-39(21-7-8-22-39)32-14-13-30(42-32)37(17-3-4-18-37)28-11-12-29(41-28)38(19-5-6-20-38)31-15-16-33(43-31)40(36(27)44-34)23-9-10-24-40/h11-16,25,41-44H,2-10,17-24,26H2,1H3
InChIKeyFSQHHZLPJBGWLB-UHFFFAOYSA-N
MW618.87 g/mol
LogP8.86
Rot. Bonds3

About CID 101411208

CID 101411208 (PubChem CID 101411208) has the molecular formula C40H50N4O2 and a molecular weight of 618.87 g/mol.

Molecular Properties

Compound NameCID 101411208
PubChem CID101411208
Molecular FormulaC40H50N4O2
Molecular Weight618.87 g/mol
Exact Mass618.39
IUPAC Name—
SMILESCCOC(=O)Cc1cc2[nH]c1C1(CCCC1)c1ccc([nH]1)C1(CCCC1)c1ccc([nH]1)C1(CCCC1)c1ccc([nH]1)C21CCCC1
InChIInChI=1S/C40H50N4O2/c1-2-46-35(45)26-27-25-34-39(21-7-8-22-39)32-14-13-30(42-32)37(17-3-4-18-37)28-11-12-29(41-28)38(19-5-6-20-38)31-15-16-33(43-31)40(36(27)44-34)23-9-10-24-40/h11-16,25,41-44H,2-10,17-24,26H2,1H3
InChIKeyFSQHHZLPJBGWLB-UHFFFAOYSA-N
XLogP8.86
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101411208?
The IUPAC name of CID 101411208 (CID 101411208) is not available.
What is the SMILES notation for CID 101411208?
The canonical SMILES for CID 101411208 is CCOC(=O)Cc1cc2[nH]c1C1(CCCC1)c1ccc([nH]1)C1(CCCC1)c1ccc([nH]1)C1(CCCC1)c1ccc([nH]1)C21CCCC1.
What is the InChIKey of CID 101411208?
The InChIKey is FSQHHZLPJBGWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O2/c1-2-46-35(45)26-27-25-34-39(21-7-8-22-39)32-14-13-30(42-32)37(17-3-4-18-37)28-11-12-29(41-28)38(19-5-6-20-38)31-15-16-33(43-31)40(36(27)44-34)23-9-10-24-40/h11-16,25,41-44H,2-10,17-24,26H2,1H3.
What are the key properties of CID 101411208?
CID 101411208 has a molecular weight of 618.87 g/mol, XLogP of 8.86, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101411208 is sourced from PubChem (CID 101411208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).