CID 161292444

C119H106BBr2Cl5F9I3N18O17 — CID 161292444

IUPAC—
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(B(O)O)cc1.Cl.Cl.Cl.ClCc1ncccn1.ClI.I.I.O=C1NCCOc2ccc(Br)cc21.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(Br)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/3C21H16F3N3O3.C21H19N3O2.C14H12BrN3O2.C9H8BrNO2.C7H9BO2.C5H5ClN2.ClI.3ClH.2HI/c3*22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;1-15-3-5-16(6-4-15)17-7-8-19-18(13-17)21(25)24(11-12-26-19)14-20-22-9-2-10-23-20;15-10-2-3-12-11(8-10)14(19)18(6-7-20-12)9-13-16-4-1-5-17-13;10-6-1-2-8-7(5-6)9(12)11-3-4-13-8;1-6-2-4-7(5-3-6)8(9)10;6-4-5-7-2-1-3-8-5;1-2;;;;;/h3*1-9,12H,10-11,13H2;2-10,13H,11-12,14H2,1H3;1-5,8H,6-7,9H2;1-2,5H,3-4H2,(H,11,12);2-5,9-10H,1H3;1-3H,4H2;;5*1H
InChIKeyQCMURPIAMRGXJD-UHFFFAOYSA-N
MW2959.84 g/mol
LogP24.53
Rot. Bonds19

About CID 161292444

CID 161292444 (PubChem CID 161292444) has the molecular formula C119H106BBr2Cl5F9I3N18O17 and a molecular weight of 2959.84 g/mol.

Molecular Properties

Compound NameCID 161292444
PubChem CID161292444
Molecular FormulaC119H106BBr2Cl5F9I3N18O17
Molecular Weight2959.84 g/mol
Exact Mass2954.19
IUPAC Name—
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(B(O)O)cc1.Cl.Cl.Cl.ClCc1ncccn1.ClI.I.I.O=C1NCCOc2ccc(Br)cc21.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(Br)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/3C21H16F3N3O3.C21H19N3O2.C14H12BrN3O2.C9H8BrNO2.C7H9BO2.C5H5ClN2.ClI.3ClH.2HI/c3*22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;1-15-3-5-16(6-4-15)17-7-8-19-18(13-17)21(25)24(11-12-26-19)14-20-22-9-2-10-23-20;15-10-2-3-12-11(8-10)14(19)18(6-7-20-12)9-13-16-4-1-5-17-13;10-6-1-2-8-7(5-6)9(12)11-3-4-13-8;1-6-2-4-7(5-3-6)8(9)10;6-4-5-7-2-1-3-8-5;1-2;;;;;/h3*1-9,12H,10-11,13H2;2-10,13H,11-12,14H2,1H3;1-5,8H,6-7,9H2;1-2,5H,3-4H2,(H,11,12);2-5,9-10H,1H3;1-3H,4H2;;5*1H
InChIKeyQCMURPIAMRGXJD-UHFFFAOYSA-N
XLogP24.53
TPSA408.86 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002959.84
LogP ≤ 524.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161292444?
The IUPAC name of CID 161292444 (CID 161292444) is not available.
What is the SMILES notation for CID 161292444?
The canonical SMILES for CID 161292444 is Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)cc1.Cc1ccc(B(O)O)cc1.Cl.Cl.Cl.ClCc1ncccn1.ClI.I.I.O=C1NCCOc2ccc(Br)cc21.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.O=C1c2cc(Br)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of CID 161292444?
The InChIKey is QCMURPIAMRGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H16F3N3O3.C21H19N3O2.C14H12BrN3O2.C9H8BrNO2.C7H9BO2.C5H5ClN2.ClI.3ClH.2HI/c3*22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19;1-15-3-5-16(6-4-15)17-7-8-19-18(13-17)21(25)24(11-12-26-19)14-20-22-9-2-10-23-20;15-10-2-3-12-11(8-10)14(19)18(6-7-20-12)9-13-16-4-1-5-17-13;10-6-1-2-8-7(5-6)9(12)11-3-4-13-8;1-6-2-4-7(5-3-6)8(9)10;6-4-5-7-2-1-3-8-5;1-2;;;;;/h3*1-9,12H,10-11,13H2;2-10,13H,11-12,14H2,1H3;1-5,8H,6-7,9H2;1-2,5H,3-4H2,(H,11,12);2-5,9-10H,1H3;1-3H,4H2;;5*1H.
What are the key properties of CID 161292444?
CID 161292444 has a molecular weight of 2959.84 g/mol, XLogP of 24.53, 19 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161292444 is sourced from PubChem (CID 161292444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).