CID 158339583

C54H63B4Cl2N9NaO11 — CID 158339583

IUPAC—
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C=O)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1CO)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc2c1COB2O)C3=O.OB(O)B(O)O.[B].[H-].[Na+]
InChIInChI=1S/C18H20BN3O3.C18H20ClN3O2.C18H18ClN3O2.B2H4O4.B.Na.H/c1-18(2)8-11-7-14-17(23)22(6-5-21(14)15(11)9-18)16-12-10-25-19(24)13(12)3-4-20-16;2*1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16;3-1(4)2(5)6;;;/h3-4,7,24H,5-6,8-10H2,1-2H3;3-4,7,23H,5-6,8-10H2,1-2H3;3-4,7,10H,5-6,8-9H2,1-2H3;3-6H;;;/q;;;;;+1;-1
InChIKeyHAPPZQHEQUQBAG-UHFFFAOYSA-N
MW1151.29 g/mol
LogP0.58
Rot. Bonds6

About CID 158339583

CID 158339583 (PubChem CID 158339583) has the molecular formula C54H63B4Cl2N9NaO11 and a molecular weight of 1151.29 g/mol.

Molecular Properties

Compound NameCID 158339583
PubChem CID158339583
Molecular FormulaC54H63B4Cl2N9NaO11
Molecular Weight1151.29 g/mol
Exact Mass1150.43
IUPAC Name—
SMILESCC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C=O)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1CO)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc2c1COB2O)C3=O.OB(O)B(O)O.[B].[H-].[Na+]
InChIInChI=1S/C18H20BN3O3.C18H20ClN3O2.C18H18ClN3O2.B2H4O4.B.Na.H/c1-18(2)8-11-7-14-17(23)22(6-5-21(14)15(11)9-18)16-12-10-25-19(24)13(12)3-4-20-16;2*1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16;3-1(4)2(5)6;;;/h3-4,7,24H,5-6,8-10H2,1-2H3;3-4,7,23H,5-6,8-10H2,1-2H3;3-4,7,10H,5-6,8-9H2,1-2H3;3-6H;;;/q;;;;;+1;-1
InChIKeyHAPPZQHEQUQBAG-UHFFFAOYSA-N
XLogP0.58
TPSA262.07 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.29
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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 158339583?
The IUPAC name of CID 158339583 (CID 158339583) is not available.
What is the SMILES notation for CID 158339583?
The canonical SMILES for CID 158339583 is CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1C=O)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc(Cl)c1CO)C3=O.CC1(C)Cc2cc3n(c2C1)CCN(c1nccc2c1COB2O)C3=O.OB(O)B(O)O.[B].[H-].[Na+].
What is the InChIKey of CID 158339583?
The InChIKey is HAPPZQHEQUQBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BN3O3.C18H20ClN3O2.C18H18ClN3O2.B2H4O4.B.Na.H/c1-18(2)8-11-7-14-17(23)22(6-5-21(14)15(11)9-18)16-12-10-25-19(24)13(12)3-4-20-16;2*1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16;3-1(4)2(5)6;;;/h3-4,7,24H,5-6,8-10H2,1-2H3;3-4,7,23H,5-6,8-10H2,1-2H3;3-4,7,10H,5-6,8-9H2,1-2H3;3-6H;;;/q;;;;;+1;-1.
What are the key properties of CID 158339583?
CID 158339583 has a molecular weight of 1151.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158339583 is sourced from PubChem (CID 158339583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).