CID 157371056

C203H423BN15O8S8 — CID 157371056

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1cccn1C.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccno1.CC(C)c1ccns1.CC(C)c1ccoc1.CC(C)c1ccon1.CC(C)c1ccsc1.CC(C)c1ccsn1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnoc1.CC(C)c1cnsc1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)n1cccc1.[B]
InChIInChI=1S/2C8H13N.C7H11N.2C7H10O.2C7H10S.6C6H9NO.6C6H9NS.C4H10.38C2H6.B/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-4(2)3;38*1-2;/h2*4-7H,1-3H3;3-7H,1-2H3;4*3-6H,1-2H3;12*3-5H,1-2H3;4H,1-3H3;38*1-2H3;
InChIKeyOJIKZEGCEZUEOM-UHFFFAOYSA-N
MW3470.06 g/mol
LogP81.58
Rot. Bonds19

About CID 157371056

CID 157371056 (PubChem CID 157371056) has the molecular formula C203H423BN15O8S8 and a molecular weight of 3470.06 g/mol.

Molecular Properties

Compound NameCID 157371056
PubChem CID157371056
Molecular FormulaC203H423BN15O8S8
Molecular Weight3470.06 g/mol
Exact Mass3467.10
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1cccn1C.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccno1.CC(C)c1ccns1.CC(C)c1ccoc1.CC(C)c1ccon1.CC(C)c1ccsc1.CC(C)c1ccsn1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnoc1.CC(C)c1cnsc1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)n1cccc1.[B]
InChIInChI=1S/2C8H13N.C7H11N.2C7H10O.2C7H10S.6C6H9NO.6C6H9NS.C4H10.38C2H6.B/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-4(2)3;38*1-2;/h2*4-7H,1-3H3;3-7H,1-2H3;4*3-6H,1-2H3;12*3-5H,1-2H3;4H,1-3H3;38*1-2H3;
InChIKeyOJIKZEGCEZUEOM-UHFFFAOYSA-N
XLogP81.58
TPSA274.59 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003470.06
LogP ≤ 581.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157371056?
The IUPAC name of CID 157371056 (CID 157371056) is not available.
What is the SMILES notation for CID 157371056?
The canonical SMILES for CID 157371056 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1cccn1C.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccno1.CC(C)c1ccns1.CC(C)c1ccoc1.CC(C)c1ccon1.CC(C)c1ccsc1.CC(C)c1ccsn1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnoc1.CC(C)c1cnsc1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)n1cccc1.[B].
What is the InChIKey of CID 157371056?
The InChIKey is OJIKZEGCEZUEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.C7H11N.2C7H10O.2C7H10S.6C6H9NO.6C6H9NS.C4H10.38C2H6.B/c1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-3-7-8-4-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-4(2)3;38*1-2;/h2*4-7H,1-3H3;3-7H,1-2H3;4*3-6H,1-2H3;12*3-5H,1-2H3;4H,1-3H3;38*1-2H3;.
What are the key properties of CID 157371056?
CID 157371056 has a molecular weight of 3470.06 g/mol, XLogP of 81.58, 19 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157371056 is sourced from PubChem (CID 157371056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).