CID 167613255

C69H67BN9Na2O11 — CID 167613255

IUPAC—
SMILESN#Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.NC(=O)c1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.NC(=O)c1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3CO)C2)nc1.OO.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C23H23N3O3.C23H21N3O3.C23H19N3O2.B.2Na.H2O2.H2O.H/c2*24-23(28)18-7-9-22(25-13-18)29-20-10-11-26(14-20)21-8-6-17(12-19(21)15-27)16-4-2-1-3-5-16;24-13-17-6-9-23(25-14-17)28-21-10-11-26(15-21)22-8-7-19(12-20(22)16-27)18-4-2-1-3-5-18;;;;1-2;;/h1-9,12-13,20,27H,10-11,14-15H2,(H2,24,28);1-9,12-13,15,20H,10-11,14H2,(H2,24,28);1-9,12,14,16,21H,10-11,15H2;;;;1-2H;1H2;/q;;;;2*+1;;;-1/p-1/t2*20-;21-;;;;;;/m000....../s1
InChIKeyYEWBPJIODHHSQV-GLGGSYOGSA-M
MW1255.14 g/mol
LogP3.99
Rot. Bonds17

About CID 167613255

CID 167613255 (PubChem CID 167613255) has the molecular formula C69H67BN9Na2O11 and a molecular weight of 1255.14 g/mol.

Molecular Properties

Compound NameCID 167613255
PubChem CID167613255
Molecular FormulaC69H67BN9Na2O11
Molecular Weight1255.14 g/mol
Exact Mass1254.48
IUPAC Name—
SMILESN#Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.NC(=O)c1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.NC(=O)c1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3CO)C2)nc1.OO.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C23H23N3O3.C23H21N3O3.C23H19N3O2.B.2Na.H2O2.H2O.H/c2*24-23(28)18-7-9-22(25-13-18)29-20-10-11-26(14-20)21-8-6-17(12-19(21)15-27)16-4-2-1-3-5-16;24-13-17-6-9-23(25-14-17)28-21-10-11-26(15-21)22-8-7-19(12-20(22)16-27)18-4-2-1-3-5-18;;;;1-2;;/h1-9,12-13,20,27H,10-11,14-15H2,(H2,24,28);1-9,12-13,15,20H,10-11,14H2,(H2,24,28);1-9,12,14,16,21H,10-11,15H2;;;;1-2H;1H2;/q;;;;2*+1;;;-1/p-1/t2*20-;21-;;;;;;/m000....../s1
InChIKeyYEWBPJIODHHSQV-GLGGSYOGSA-M
XLogP3.99
TPSA310.88 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.14
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 167613255?
The IUPAC name of CID 167613255 (CID 167613255) is not available.
What is the SMILES notation for CID 167613255?
The canonical SMILES for CID 167613255 is N#Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.NC(=O)c1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C=O)C2)nc1.NC(=O)c1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3CO)C2)nc1.OO.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 167613255?
The InChIKey is YEWBPJIODHHSQV-GLGGSYOGSA-M. The full InChI is InChI=1S/C23H23N3O3.C23H21N3O3.C23H19N3O2.B.2Na.H2O2.H2O.H/c2*24-23(28)18-7-9-22(25-13-18)29-20-10-11-26(14-20)21-8-6-17(12-19(21)15-27)16-4-2-1-3-5-16;24-13-17-6-9-23(25-14-17)28-21-10-11-26(15-21)22-8-7-19(12-20(22)16-27)18-4-2-1-3-5-18;;;;1-2;;/h1-9,12-13,20,27H,10-11,14-15H2,(H2,24,28);1-9,12-13,15,20H,10-11,14H2,(H2,24,28);1-9,12,14,16,21H,10-11,15H2;;;;1-2H;1H2;/q;;;;2*+1;;;-1/p-1/t2*20-;21-;;;;;;/m000....../s1.
What are the key properties of CID 167613255?
CID 167613255 has a molecular weight of 1255.14 g/mol, XLogP of 3.99, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167613255 is sourced from PubChem (CID 167613255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).