CID 165031892

C54H58N2O4S — CID 165031892

IUPAC—
SMILESO=C1C(=NC2=Cc3cc4sc5cc6c(cc5c4cc3C23CCCCC3)C2(CCCCC2)C(N=C2C(=O)C3CC4CCCCC4CC3C2=O)=C6)C(=O)C2CC3CCCCC3CC12
InChIInChI=1S/C54H58N2O4S/c57-49-37-19-29-11-3-4-12-30(29)20-38(37)50(58)47(49)55-45-25-33-23-43-35(27-41(33)53(45)15-7-1-8-16-53)36-28-42-34(24-44(36)61-43)26-46(54(42)17-9-2-10-18-54)56-48-51(59)39-21-31-13-5-6-14-32(31)22-40(39)52(48)60/h23-32,37-40H,1-22H2
InChIKeySPLVXXCZKBCTKV-UHFFFAOYSA-N
MW831.13 g/mol
LogP12.02
Rot. Bonds2

About CID 165031892

CID 165031892 (PubChem CID 165031892) has the molecular formula C54H58N2O4S and a molecular weight of 831.13 g/mol.

Molecular Properties

Compound NameCID 165031892
PubChem CID165031892
Molecular FormulaC54H58N2O4S
Molecular Weight831.13 g/mol
Exact Mass830.41
IUPAC Name—
SMILESO=C1C(=NC2=Cc3cc4sc5cc6c(cc5c4cc3C23CCCCC3)C2(CCCCC2)C(N=C2C(=O)C3CC4CCCCC4CC3C2=O)=C6)C(=O)C2CC3CCCCC3CC12
InChIInChI=1S/C54H58N2O4S/c57-49-37-19-29-11-3-4-12-30(29)20-38(37)50(58)47(49)55-45-25-33-23-43-35(27-41(33)53(45)15-7-1-8-16-53)36-28-42-34(24-44(36)61-43)26-46(54(42)17-9-2-10-18-54)56-48-51(59)39-21-31-13-5-6-14-32(31)22-40(39)52(48)60/h23-32,37-40H,1-22H2
InChIKeySPLVXXCZKBCTKV-UHFFFAOYSA-N
XLogP12.02
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.13
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 165031892?
The IUPAC name of CID 165031892 (CID 165031892) is not available.
What is the SMILES notation for CID 165031892?
The canonical SMILES for CID 165031892 is O=C1C(=NC2=Cc3cc4sc5cc6c(cc5c4cc3C23CCCCC3)C2(CCCCC2)C(N=C2C(=O)C3CC4CCCCC4CC3C2=O)=C6)C(=O)C2CC3CCCCC3CC12.
What is the InChIKey of CID 165031892?
The InChIKey is SPLVXXCZKBCTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N2O4S/c57-49-37-19-29-11-3-4-12-30(29)20-38(37)50(58)47(49)55-45-25-33-23-43-35(27-41(33)53(45)15-7-1-8-16-53)36-28-42-34(24-44(36)61-43)26-46(54(42)17-9-2-10-18-54)56-48-51(59)39-21-31-13-5-6-14-32(31)22-40(39)52(48)60/h23-32,37-40H,1-22H2.
What are the key properties of CID 165031892?
CID 165031892 has a molecular weight of 831.13 g/mol, XLogP of 12.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165031892 is sourced from PubChem (CID 165031892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).