CID 158652845

C114H118B3BrN10O9 — CID 158652845

IUPAC—
SMILESBrc1cccc2[nH]ccc12.CN(CCN)C1CCCCC1.Cc1ccc(-c2cccc3[nH]c(C(=O)NCCN(C)C4CCCCC4)cc23)cc1.Cc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.Cc1ccc(-c2cccc3[nH]ccc23)cc1.Cc1ccc(B(O)O)cc1.[B]C(=O)n1c(C(=O)OC)cc2c(-c3ccc(C)cc3)cccc21.[B]C(=O)n1ccc2c(-c3ccc(C)cc3)cccc21
InChIInChI=1S/C25H31N3O.C18H14BNO3.C16H12BNO.C16H13NO2.C15H13N.C9H20N2.C8H6BrN.C7H9BO2/c1-18-11-13-19(14-12-18)21-9-6-10-23-22(21)17-24(27-23)25(29)26-15-16-28(2)20-7-4-3-5-8-20;1-11-6-8-12(9-7-11)13-4-3-5-15-14(13)10-16(17(21)23-2)20(15)18(19)22;1-11-5-7-12(8-6-11)13-3-2-4-15-14(13)9-10-18(15)16(17)19;1-10-5-7-11(8-6-10)12-3-2-4-14-13(12)9-15(17-14)16(18)19;1-11-5-7-12(8-6-11)13-3-2-4-15-14(13)9-10-16-15;1-11(8-7-10)9-5-3-2-4-6-9;9-7-2-1-3-8-6(7)4-5-10-8;1-6-2-4-7(5-3-6)8(9)10/h6,9-14,17,20,27H,3-5,7-8,15-16H2,1-2H3,(H,26,29);3-10H,1-2H3;2-10H,1H3;2-9,17H,1H3,(H,18,19);2-10,16H,1H3;9H,2-8,10H2,1H3;1-5,10H;2-5,9-10H,1H3
InChIKeyJAIBFNYCWIEVLW-UHFFFAOYSA-N
MW1884.60 g/mol
LogP24.23
Rot. Bonds16

About CID 158652845

CID 158652845 (PubChem CID 158652845) has the molecular formula C114H118B3BrN10O9 and a molecular weight of 1884.60 g/mol.

Molecular Properties

Compound NameCID 158652845
PubChem CID158652845
Molecular FormulaC114H118B3BrN10O9
Molecular Weight1884.60 g/mol
Exact Mass1882.85
IUPAC Name—
SMILESBrc1cccc2[nH]ccc12.CN(CCN)C1CCCCC1.Cc1ccc(-c2cccc3[nH]c(C(=O)NCCN(C)C4CCCCC4)cc23)cc1.Cc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.Cc1ccc(-c2cccc3[nH]ccc23)cc1.Cc1ccc(B(O)O)cc1.[B]C(=O)n1c(C(=O)OC)cc2c(-c3ccc(C)cc3)cccc21.[B]C(=O)n1ccc2c(-c3ccc(C)cc3)cccc21
InChIInChI=1S/C25H31N3O.C18H14BNO3.C16H12BNO.C16H13NO2.C15H13N.C9H20N2.C8H6BrN.C7H9BO2/c1-18-11-13-19(14-12-18)21-9-6-10-23-22(21)17-24(27-23)25(29)26-15-16-28(2)20-7-4-3-5-8-20;1-11-6-8-12(9-7-11)13-4-3-5-15-14(13)10-16(17(21)23-2)20(15)18(19)22;1-11-5-7-12(8-6-11)13-3-2-4-15-14(13)9-10-18(15)16(17)19;1-10-5-7-11(8-6-10)12-3-2-4-14-13(12)9-15(17-14)16(18)19;1-11-5-7-12(8-6-11)13-3-2-4-15-14(13)9-10-16-15;1-11(8-7-10)9-5-3-2-4-6-9;9-7-2-1-3-8-6(7)4-5-10-8;1-6-2-4-7(5-3-6)8(9)10/h6,9-14,17,20,27H,3-5,7-8,15-16H2,1-2H3,(H,26,29);3-10H,1-2H3;2-10H,1H3;2-9,17H,1H3,(H,18,19);2-10,16H,1H3;9H,2-8,10H2,1H3;1-5,10H;2-5,9-10H,1H3
InChIKeyJAIBFNYCWIEVLW-UHFFFAOYSA-N
XLogP24.23
TPSA272.82 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001884.60
LogP ≤ 524.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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 158652845?
The IUPAC name of CID 158652845 (CID 158652845) is not available.
What is the SMILES notation for CID 158652845?
The canonical SMILES for CID 158652845 is Brc1cccc2[nH]ccc12.CN(CCN)C1CCCCC1.Cc1ccc(-c2cccc3[nH]c(C(=O)NCCN(C)C4CCCCC4)cc23)cc1.Cc1ccc(-c2cccc3[nH]c(C(=O)O)cc23)cc1.Cc1ccc(-c2cccc3[nH]ccc23)cc1.Cc1ccc(B(O)O)cc1.[B]C(=O)n1c(C(=O)OC)cc2c(-c3ccc(C)cc3)cccc21.[B]C(=O)n1ccc2c(-c3ccc(C)cc3)cccc21.
What is the InChIKey of CID 158652845?
The InChIKey is JAIBFNYCWIEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O.C18H14BNO3.C16H12BNO.C16H13NO2.C15H13N.C9H20N2.C8H6BrN.C7H9BO2/c1-18-11-13-19(14-12-18)21-9-6-10-23-22(21)17-24(27-23)25(29)26-15-16-28(2)20-7-4-3-5-8-20;1-11-6-8-12(9-7-11)13-4-3-5-15-14(13)10-16(17(21)23-2)20(15)18(19)22;1-11-5-7-12(8-6-11)13-3-2-4-15-14(13)9-10-18(15)16(17)19;1-10-5-7-11(8-6-10)12-3-2-4-14-13(12)9-15(17-14)16(18)19;1-11-5-7-12(8-6-11)13-3-2-4-15-14(13)9-10-16-15;1-11(8-7-10)9-5-3-2-4-6-9;9-7-2-1-3-8-6(7)4-5-10-8;1-6-2-4-7(5-3-6)8(9)10/h6,9-14,17,20,27H,3-5,7-8,15-16H2,1-2H3,(H,26,29);3-10H,1-2H3;2-10H,1H3;2-9,17H,1H3,(H,18,19);2-10,16H,1H3;9H,2-8,10H2,1H3;1-5,10H;2-5,9-10H,1H3.
What are the key properties of CID 158652845?
CID 158652845 has a molecular weight of 1884.60 g/mol, XLogP of 24.23, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158652845 is sourced from PubChem (CID 158652845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).