CID 164955048

C48H48N2O6S2 — CID 164955048

IUPAC—
SMILESO=C1C(=Nc2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(N=C7C(=O)C8CCCCC8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)C2CCCCC12
InChIInChI=1S/C48H48N2O6S2/c51-41-27-11-3-4-12-28(27)42(52)39(41)49-37-23-33-45(57-37)31-19-26-22-36-32(20-25(26)21-35(31)55-47(33)15-7-1-8-16-47)46-34(48(56-36)17-9-2-10-18-48)24-38(58-46)50-40-43(53)29-13-5-6-14-30(29)44(40)54/h19-30H,1-18H2
InChIKeyHHEFHUIHWSAZLD-UHFFFAOYSA-N
MW813.05 g/mol
LogP10.74
Rot. Bonds2

About CID 164955048

CID 164955048 (PubChem CID 164955048) has the molecular formula C48H48N2O6S2 and a molecular weight of 813.05 g/mol.

Molecular Properties

Compound NameCID 164955048
PubChem CID164955048
Molecular FormulaC48H48N2O6S2
Molecular Weight813.05 g/mol
Exact Mass812.30
IUPAC Name—
SMILESO=C1C(=Nc2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(N=C7C(=O)C8CCCCC8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)C2CCCCC12
InChIInChI=1S/C48H48N2O6S2/c51-41-27-11-3-4-12-28(27)42(52)39(41)49-37-23-33-45(57-37)31-19-26-22-36-32(20-25(26)21-35(31)55-47(33)15-7-1-8-16-47)46-34(48(56-36)17-9-2-10-18-48)24-38(58-46)50-40-43(53)29-13-5-6-14-30(29)44(40)54/h19-30H,1-18H2
InChIKeyHHEFHUIHWSAZLD-UHFFFAOYSA-N
XLogP10.74
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164955048?
The IUPAC name of CID 164955048 (CID 164955048) is not available.
What is the SMILES notation for CID 164955048?
The canonical SMILES for CID 164955048 is O=C1C(=Nc2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(N=C7C(=O)C8CCCCC8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)C2CCCCC12.
What is the InChIKey of CID 164955048?
The InChIKey is HHEFHUIHWSAZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O6S2/c51-41-27-11-3-4-12-28(27)42(52)39(41)49-37-23-33-45(57-37)31-19-26-22-36-32(20-25(26)21-35(31)55-47(33)15-7-1-8-16-47)46-34(48(56-36)17-9-2-10-18-48)24-38(58-46)50-40-43(53)29-13-5-6-14-30(29)44(40)54/h19-30H,1-18H2.
What are the key properties of CID 164955048?
CID 164955048 has a molecular weight of 813.05 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164955048 is sourced from PubChem (CID 164955048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).