CID 157390828

C174H255BN37O3S3 — CID 157390828

IUPAC—
SMILESC.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1cccc2c1CC[B]2.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cn[nH]c1.CC(C)c1cnc2c(c1)CNCC2.CC(C)c1cnc2c(c1)COCC2.CC(C)c1cnc[nH]1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnncn1.CC(C)c1cscn1.CC(C)c1nc2c(s1)CCCC2.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1ncn[nH]1
InChIInChI=1S/C11H14B.C11H16N2.C11H15NO.C10H12N2.C10H15NS.C8H11NO.3C8H11N.5C7H10N2.C6H9N3.4C6H10N2.C6H9NO.2C6H9NS.C5H9N3.CH4/c1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-5-10-6-12-4-3-11(10)13-7-9;1-8(2)9-5-10-7-13-4-3-11(10)12-6-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)7-3-4-8(10)9-5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-5(2)6-3-8-9-4-7-6;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)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-3-7-8-5;/h3-5,8H,6-7H2,1-2H3;5,7-8,12H,3-4,6H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;3-7H,1-2H3,(H,11,12);7H,3-6H2,1-2H3;3-6H,1-2H3,(H,9,10);3*3-7H,1-2H3;5*3-6H,1-2H3;3-5H,1-2H3;4*3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);1H4
InChIKeyFRQVNIBUBKJHAQ-UHFFFAOYSA-N
MW3020.22 g/mol
LogP43.21
Rot. Bonds23

About CID 157390828

CID 157390828 (PubChem CID 157390828) has the molecular formula C174H255BN37O3S3 and a molecular weight of 3020.22 g/mol.

Molecular Properties

Compound NameCID 157390828
PubChem CID157390828
Molecular FormulaC174H255BN37O3S3
Molecular Weight3020.22 g/mol
Exact Mass3018.02
IUPAC Name—
SMILESC.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1cccc2c1CC[B]2.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cn[nH]c1.CC(C)c1cnc2c(c1)CNCC2.CC(C)c1cnc2c(c1)COCC2.CC(C)c1cnc[nH]1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnncn1.CC(C)c1cscn1.CC(C)c1nc2c(s1)CCCC2.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1ncn[nH]1
InChIInChI=1S/C11H14B.C11H16N2.C11H15NO.C10H12N2.C10H15NS.C8H11NO.3C8H11N.5C7H10N2.C6H9N3.4C6H10N2.C6H9NO.2C6H9NS.C5H9N3.CH4/c1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-5-10-6-12-4-3-11(10)13-7-9;1-8(2)9-5-10-7-13-4-3-11(10)12-6-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)7-3-4-8(10)9-5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-5(2)6-3-8-9-4-7-6;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)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-3-7-8-5;/h3-5,8H,6-7H2,1-2H3;5,7-8,12H,3-4,6H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;3-7H,1-2H3,(H,11,12);7H,3-6H2,1-2H3;3-6H,1-2H3,(H,9,10);3*3-7H,1-2H3;5*3-6H,1-2H3;3-5H,1-2H3;4*3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);1H4
InChIKeyFRQVNIBUBKJHAQ-UHFFFAOYSA-N
XLogP43.21
TPSA535.81 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds23
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003020.22
LogP ≤ 543.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

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 157390828?
The IUPAC name of CID 157390828 (CID 157390828) is not available.
What is the SMILES notation for CID 157390828?
The canonical SMILES for CID 157390828 is C.CC(C)c1ccc(=O)[nH]c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1cccc2c1CC[B]2.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cn[nH]c1.CC(C)c1cnc2c(c1)CNCC2.CC(C)c1cnc2c(c1)COCC2.CC(C)c1cnc[nH]1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnncn1.CC(C)c1cscn1.CC(C)c1nc2c(s1)CCCC2.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1ncn[nH]1.
What is the InChIKey of CID 157390828?
The InChIKey is FRQVNIBUBKJHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14B.C11H16N2.C11H15NO.C10H12N2.C10H15NS.C8H11NO.3C8H11N.5C7H10N2.C6H9N3.4C6H10N2.C6H9NO.2C6H9NS.C5H9N3.CH4/c1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)9-5-10-6-12-4-3-11(10)13-7-9;1-8(2)9-5-10-7-13-4-3-11(10)12-6-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)7-3-4-8(10)9-5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-5(2)6-3-8-9-4-7-6;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)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-3-7-8-5;/h3-5,8H,6-7H2,1-2H3;5,7-8,12H,3-4,6H2,1-2H3;5-6,8H,3-4,7H2,1-2H3;3-7H,1-2H3,(H,11,12);7H,3-6H2,1-2H3;3-6H,1-2H3,(H,9,10);3*3-7H,1-2H3;5*3-6H,1-2H3;3-5H,1-2H3;4*3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3;3-4H,1-2H3,(H,6,7,8);1H4.
What are the key properties of CID 157390828?
CID 157390828 has a molecular weight of 3020.22 g/mol, XLogP of 43.21, 23 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157390828 is sourced from PubChem (CID 157390828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).