CID 167557416

C72H70BCl3N6NaO9 — CID 167557416

IUPAC—
SMILESCc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C=O)c1.Cc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.Cc1ccccc1C(O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.[B].[H-].[Na+]
InChIInChI=1S/C24H25ClN2O3.C24H23ClN2O3.C24H21ClN2O3.B.Na.H/c3*1-16-5-2-3-6-20(16)23(29)17-8-9-22(18(13-17)15-28)27-12-10-19(14-27)30-24-21(25)7-4-11-26-24;;;/h2-9,11,13,19,23,28-29H,10,12,14-15H2,1H3;2-9,11,13,19,28H,10,12,14-15H2,1H3;2-9,11,13,15,19H,10,12,14H2,1H3;;;/q;;;;+1;-1/t19-,23?;2*19-;;;/m000.../s1
InChIKeyJOJVGITYUGQSTF-DUYQCBFKSA-N
MW1303.55 g/mol
LogP10.18
Rot. Bonds18

About CID 167557416

CID 167557416 (PubChem CID 167557416) has the molecular formula C72H70BCl3N6NaO9 and a molecular weight of 1303.55 g/mol.

Molecular Properties

Compound NameCID 167557416
PubChem CID167557416
Molecular FormulaC72H70BCl3N6NaO9
Molecular Weight1303.55 g/mol
Exact Mass1301.43
IUPAC Name—
SMILESCc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C=O)c1.Cc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.Cc1ccccc1C(O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.[B].[H-].[Na+]
InChIInChI=1S/C24H25ClN2O3.C24H23ClN2O3.C24H21ClN2O3.B.Na.H/c3*1-16-5-2-3-6-20(16)23(29)17-8-9-22(18(13-17)15-28)27-12-10-19(14-27)30-24-21(25)7-4-11-26-24;;;/h2-9,11,13,19,23,28-29H,10,12,14-15H2,1H3;2-9,11,13,19,28H,10,12,14-15H2,1H3;2-9,11,13,15,19H,10,12,14H2,1H3;;;/q;;;;+1;-1/t19-,23?;2*19-;;;/m000.../s1
InChIKeyJOJVGITYUGQSTF-DUYQCBFKSA-N
XLogP10.18
TPSA187.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.55
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167557416?
The IUPAC name of CID 167557416 (CID 167557416) is not available.
What is the SMILES notation for CID 167557416?
The canonical SMILES for CID 167557416 is Cc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C=O)c1.Cc1ccccc1C(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.Cc1ccccc1C(O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.[B].[H-].[Na+].
What is the InChIKey of CID 167557416?
The InChIKey is JOJVGITYUGQSTF-DUYQCBFKSA-N. The full InChI is InChI=1S/C24H25ClN2O3.C24H23ClN2O3.C24H21ClN2O3.B.Na.H/c3*1-16-5-2-3-6-20(16)23(29)17-8-9-22(18(13-17)15-28)27-12-10-19(14-27)30-24-21(25)7-4-11-26-24;;;/h2-9,11,13,19,23,28-29H,10,12,14-15H2,1H3;2-9,11,13,19,28H,10,12,14-15H2,1H3;2-9,11,13,15,19H,10,12,14H2,1H3;;;/q;;;;+1;-1/t19-,23?;2*19-;;;/m000.../s1.
What are the key properties of CID 167557416?
CID 167557416 has a molecular weight of 1303.55 g/mol, XLogP of 10.18, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167557416 is sourced from PubChem (CID 167557416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).