CID 165009690

C50H54N4O4S2 — CID 165009690

IUPAC—
SMILESO=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12
InChIInChI=1S/C50H54N4O4S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(59-47)33-24-36-34(23-35(33)49(45)15-7-1-8-16-49)44-46(50(36)17-9-2-10-18-50)54-48(60-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58/h23-32H,1-22H2
InChIKeyJRBIUKWPAUTQMM-UHFFFAOYSA-N
MW839.14 g/mol
LogP11.17
Rot. Bonds2

About CID 165009690

CID 165009690 (PubChem CID 165009690) has the molecular formula C50H54N4O4S2 and a molecular weight of 839.14 g/mol.

Molecular Properties

Compound NameCID 165009690
PubChem CID165009690
Molecular FormulaC50H54N4O4S2
Molecular Weight839.14 g/mol
Exact Mass838.36
IUPAC Name—
SMILESO=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12
InChIInChI=1S/C50H54N4O4S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(59-47)33-24-36-34(23-35(33)49(45)15-7-1-8-16-49)44-46(50(36)17-9-2-10-18-50)54-48(60-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58/h23-32H,1-22H2
InChIKeyJRBIUKWPAUTQMM-UHFFFAOYSA-N
XLogP11.17
TPSA118.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.14
LogP ≤ 511.17
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 165009690?
The IUPAC name of CID 165009690 (CID 165009690) is not available.
What is the SMILES notation for CID 165009690?
The canonical SMILES for CID 165009690 is O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12.
What is the InChIKey of CID 165009690?
The InChIKey is JRBIUKWPAUTQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O4S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(59-47)33-24-36-34(23-35(33)49(45)15-7-1-8-16-49)44-46(50(36)17-9-2-10-18-50)54-48(60-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58/h23-32H,1-22H2.
What are the key properties of CID 165009690?
CID 165009690 has a molecular weight of 839.14 g/mol, XLogP of 11.17, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165009690 is sourced from PubChem (CID 165009690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).