CID 158806443

C107H119BI4N14NaO13 — CID 158806443

IUPAC—
SMILESCC(=O)OOC(C)=O.CCCCn1c(I)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CO.CCCCn1cc(-c2ccccc2)nc1I.CCCCn1cnc(-c2ccccc2)c1.[B-]OC(C)=O.[Na+].c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C30H30IN3O4.C22H24IN3O2.C14H17IN2O.C13H15IN2.C13H16N2.C9H8N2.C4H6O4.C2H3BO2.Na/c1-2-3-13-34-24(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;1-2-3-9-16-10-12(15-13(16)14)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;/h4-12,14-15H,2-3,13,16-20H2,1H3;4-10,12,24H,2-3,11,13-15H2,1H3;4-8,18H,2-3,9-10H2,1H3;4-8,10H,2-3,9H2,1H3;4-8,10-11H,2-3,9H2,1H3;1-7H,(H,10,11);1-2H3;1H3;/q;;;;;;;-1;+1
InChIKeyYDEQVTCEZCBXEN-UHFFFAOYSA-N
MW2350.63 g/mol
LogP21.08
Rot. Bonds32

About CID 158806443

CID 158806443 (PubChem CID 158806443) has the molecular formula C107H119BI4N14NaO13 and a molecular weight of 2350.63 g/mol.

Molecular Properties

Compound NameCID 158806443
PubChem CID158806443
Molecular FormulaC107H119BI4N14NaO13
Molecular Weight2350.63 g/mol
Exact Mass2349.53
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CCCCn1c(I)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CO.CCCCn1cc(-c2ccccc2)nc1I.CCCCn1cnc(-c2ccccc2)c1.[B-]OC(C)=O.[Na+].c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C30H30IN3O4.C22H24IN3O2.C14H17IN2O.C13H15IN2.C13H16N2.C9H8N2.C4H6O4.C2H3BO2.Na/c1-2-3-13-34-24(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;1-2-3-9-16-10-12(15-13(16)14)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;/h4-12,14-15H,2-3,13,16-20H2,1H3;4-10,12,24H,2-3,11,13-15H2,1H3;4-8,18H,2-3,9-10H2,1H3;4-8,10H,2-3,9H2,1H3;4-8,10-11H,2-3,9H2,1H3;1-7H,(H,10,11);1-2H3;1H3;/q;;;;;;;-1;+1
InChIKeyYDEQVTCEZCBXEN-UHFFFAOYSA-N
XLogP21.08
TPSA287.56 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002350.63
LogP ≤ 521.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

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 158806443?
The IUPAC name of CID 158806443 (CID 158806443) is not available.
What is the SMILES notation for CID 158806443?
The canonical SMILES for CID 158806443 is CC(=O)OOC(C)=O.CCCCn1c(I)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CNCc1ccc2c(c1)OCO2.CCCCn1c(I)nc(-c2ccccc2)c1CO.CCCCn1cc(-c2ccccc2)nc1I.CCCCn1cnc(-c2ccccc2)c1.[B-]OC(C)=O.[Na+].c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of CID 158806443?
The InChIKey is YDEQVTCEZCBXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30IN3O4.C22H24IN3O2.C14H17IN2O.C13H15IN2.C13H16N2.C9H8N2.C4H6O4.C2H3BO2.Na/c1-2-3-13-34-24(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;1-2-3-9-16-10-12(15-13(16)14)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;/h4-12,14-15H,2-3,13,16-20H2,1H3;4-10,12,24H,2-3,11,13-15H2,1H3;4-8,18H,2-3,9-10H2,1H3;4-8,10H,2-3,9H2,1H3;4-8,10-11H,2-3,9H2,1H3;1-7H,(H,10,11);1-2H3;1H3;/q;;;;;;;-1;+1.
What are the key properties of CID 158806443?
CID 158806443 has a molecular weight of 2350.63 g/mol, XLogP of 21.08, 32 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158806443 is sourced from PubChem (CID 158806443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).