CID 158686929

C71H72BCl2F4N10O14S2 — CID 158686929

IUPAC—
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.CC1CCCO1.NCc1cscn1.[B]
InChIInChI=1S/C31H25ClF2N4O8.C30H27ClF2N4O5S.C5H10O.C4H6N2S.CH4.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33;1-5-3-2-4-6-5;5-1-4-2-7-3-6-4;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41);5H,2-4H2,1H3;2-3H,1,5H2;1H4;/t19-,27+;19-,26+;;;;/m11..../s1
InChIKeyUJRZLYUHZRZOAJ-SFJXZBRGSA-N
MW1511.26 g/mol
LogP12.31
Rot. Bonds20

About CID 158686929

CID 158686929 (PubChem CID 158686929) has the molecular formula C71H72BCl2F4N10O14S2 and a molecular weight of 1511.26 g/mol.

Molecular Properties

Compound NameCID 158686929
PubChem CID158686929
Molecular FormulaC71H72BCl2F4N10O14S2
Molecular Weight1511.26 g/mol
Exact Mass1509.41
IUPAC Name—
SMILESC.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.CC1CCCO1.NCc1cscn1.[B]
InChIInChI=1S/C31H25ClF2N4O8.C30H27ClF2N4O5S.C5H10O.C4H6N2S.CH4.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33;1-5-3-2-4-6-5;5-1-4-2-7-3-6-4;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41);5H,2-4H2,1H3;2-3H,1,5H2;1H4;/t19-,27+;19-,26+;;;;/m11..../s1
InChIKeyUJRZLYUHZRZOAJ-SFJXZBRGSA-N
XLogP12.31
TPSA308.82 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.26
LogP ≤ 512.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158686929?
The IUPAC name of CID 158686929 (CID 158686929) is not available.
What is the SMILES notation for CID 158686929?
The canonical SMILES for CID 158686929 is C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.CC1CCCO1.NCc1cscn1.[B].
What is the InChIKey of CID 158686929?
The InChIKey is UJRZLYUHZRZOAJ-SFJXZBRGSA-N. The full InChI is InChI=1S/C31H25ClF2N4O8.C30H27ClF2N4O5S.C5H10O.C4H6N2S.CH4.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33;1-5-3-2-4-6-5;5-1-4-2-7-3-6-4;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41);5H,2-4H2,1H3;2-3H,1,5H2;1H4;/t19-,27+;19-,26+;;;;/m11..../s1.
What are the key properties of CID 158686929?
CID 158686929 has a molecular weight of 1511.26 g/mol, XLogP of 12.31, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158686929 is sourced from PubChem (CID 158686929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).