CID 159217884

C132H145BI3N15NaO17 — CID 159217884

IUPAC—
SMILESC.CC(=O)OOC(C)=O.CCCCn1c(-c2ccccc2C)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CO.CCCCn1cnc(-c2ccccc2)c1.[B-]OC(C)=O.[Na+].c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C37H37N3O4.C30H30IN3O4.C22H24IN3O2.C14H17IN2O.C13H16N2.C9H8N2.C4H6O4.C2H3BO2.CH4.Na/c1-3-4-18-40-31(36(29-11-6-5-7-12-29)38-37(40)30-13-9-8-10-26(30)2)23-39(21-27-14-16-32-34(19-27)43-24-41-32)22-28-15-17-33-35(20-28)44-25-42-33;1-2-3-13-34-24(29(32-30(34)31)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)37-19-35-25)17-22-10-12-26-28(15-22)38-20-36-26;1-2-3-11-26-18(21(25-22(26)23)17-7-5-4-6-8-17)14-24-13-16-9-10-19-20(12-16)28-15-27-19;1-2-3-9-17-12(10-18)13(16-14(17)15)11-7-5-4-6-8-11;1-2-3-9-15-10-13(14-11-15)12-7-5-4-6-8-12;1-2-4-8(5-3-1)9-6-10-7-11-9;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h5-17,19-20H,3-4,18,21-25H2,1-2H3;4-12,14-15H,2-3,13,16-20H2,1H3;4-10,12,24H,2-3,11,13-15H2,1H3;4-8,18H,2-3,9-10H2,1H3;4-8,10-11H,2-3,9H2,1H3;1-7H,(H,10,11);1-2H3;1H3;1H4;/q;;;;;;;-1;;+1
InChIKeyBFDAJOKLIKZLIR-UHFFFAOYSA-N
MW2628.21 g/mol
LogP25.75
Rot. Bonds39

About CID 159217884

CID 159217884 (PubChem CID 159217884) has the molecular formula C132H145BI3N15NaO17 and a molecular weight of 2628.21 g/mol.

Molecular Properties

Compound NameCID 159217884
PubChem CID159217884
Molecular FormulaC132H145BI3N15NaO17
Molecular Weight2628.21 g/mol
Exact Mass2626.81
IUPAC Name—
SMILESC.CC(=O)OOC(C)=O.CCCCn1c(-c2ccccc2C)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CO.CCCCn1cnc(-c2ccccc2)c1.[B-]OC(C)=O.[Na+].c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C37H37N3O4.C30H30IN3O4.C22H24IN3O2.C14H17IN2O.C13H16N2.C9H8N2.C4H6O4.C2H3BO2.CH4.Na/c1-3-4-18-40-31(36(29-11-6-5-7-12-29)38-37(40)30-13-9-8-10-26(30)2)23-39(21-27-14-16-32-34(19-27)43-24-41-32)22-28-15-17-33-35(20-28)44-25-42-33;1-2-3-13-34-24(29(32-30(34)31)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)37-19-35-25)17-22-10-12-26-28(15-22)38-20-36-26;1-2-3-11-26-18(21(25-22(26)23)17-7-5-4-6-8-17)14-24-13-16-9-10-19-20(12-16)28-15-27-19;1-2-3-9-17-12(10-18)13(16-14(17)15)11-7-5-4-6-8-11;1-2-3-9-15-10-13(14-11-15)12-7-5-4-6-8-12;1-2-4-8(5-3-1)9-6-10-7-11-9;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h5-17,19-20H,3-4,18,21-25H2,1-2H3;4-12,14-15H,2-3,13,16-20H2,1H3;4-10,12,24H,2-3,11,13-15H2,1H3;4-8,18H,2-3,9-10H2,1H3;4-8,10-11H,2-3,9H2,1H3;1-7H,(H,10,11);1-2H3;1H3;1H4;/q;;;;;;;-1;;+1
InChIKeyBFDAJOKLIKZLIR-UHFFFAOYSA-N
XLogP25.75
TPSA327.72 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002628.21
LogP ≤ 525.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159217884?
The IUPAC name of CID 159217884 (CID 159217884) is not available.
What is the SMILES notation for CID 159217884?
The canonical SMILES for CID 159217884 is C.CC(=O)OOC(C)=O.CCCCn1c(-c2ccccc2C)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CO.CCCCn1cnc(-c2ccccc2)c1.[B-]OC(C)=O.[Na+].c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of CID 159217884?
The InChIKey is BFDAJOKLIKZLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O4.C30H30IN3O4.C22H24IN3O2.C14H17IN2O.C13H16N2.C9H8N2.C4H6O4.C2H3BO2.CH4.Na/c1-3-4-18-40-31(36(29-11-6-5-7-12-29)38-37(40)30-13-9-8-10-26(30)2)23-39(21-27-14-16-32-34(19-27)43-24-41-32)22-28-15-17-33-35(20-28)44-25-42-33;1-2-3-13-34-24(29(32-30(34)31)23-7-5-4-6-8-23)18-33(16-21-9-11-25-27(14-21)37-19-35-25)17-22-10-12-26-28(15-22)38-20-36-26;1-2-3-11-26-18(21(25-22(26)23)17-7-5-4-6-8-17)14-24-13-16-9-10-19-20(12-16)28-15-27-19;1-2-3-9-17-12(10-18)13(16-14(17)15)11-7-5-4-6-8-11;1-2-3-9-15-10-13(14-11-15)12-7-5-4-6-8-12;1-2-4-8(5-3-1)9-6-10-7-11-9;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h5-17,19-20H,3-4,18,21-25H2,1-2H3;4-12,14-15H,2-3,13,16-20H2,1H3;4-10,12,24H,2-3,11,13-15H2,1H3;4-8,18H,2-3,9-10H2,1H3;4-8,10-11H,2-3,9H2,1H3;1-7H,(H,10,11);1-2H3;1H3;1H4;/q;;;;;;;-1;;+1.
What are the key properties of CID 159217884?
CID 159217884 has a molecular weight of 2628.21 g/mol, XLogP of 25.75, 39 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159217884 is sourced from PubChem (CID 159217884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).