CID 155711171

C55H50BF9N2O6+ — CID 155711171

IUPAC—
SMILESCC.CCCCc1ccc2c3ccc(C(F)(F)F)c4c(C(F)(F)F)ccc(c5ccc(C(F)(F)F)c1c25)c43.CCOC(=O)C1=CC2=C(c3c(C)cc(OC=O)cc3C)c3cc(C(=O)OCC)c(C)n3[B][N+]2=C1C
InChIInChI=1S/C27H17F9.C26H27BN2O6.C2H6/c1-2-3-4-13-5-6-14-16-8-11-19(26(31,32)33)24-20(27(34,35)36)12-9-17(23(16)24)15-7-10-18(25(28,29)30)21(13)22(14)15;1-7-33-25(31)19-11-21-24(23-14(3)9-18(35-13-30)10-15(23)4)22-12-20(26(32)34-8-2)17(6)29(22)27-28(21)16(19)5;1-2/h5-12H,2-4H2,1H3;9-13H,7-8H2,1-6H3;1-2H3/q;+1;
InChIKeyLMZWINKLVAKELY-UHFFFAOYSA-N
MW1016.81 g/mol
LogP14.42
Rot. Bonds10

About CID 155711171

CID 155711171 (PubChem CID 155711171) has the molecular formula C55H50BF9N2O6+ and a molecular weight of 1016.81 g/mol.

Molecular Properties

Compound NameCID 155711171
PubChem CID155711171
Molecular FormulaC55H50BF9N2O6+
Molecular Weight1016.81 g/mol
Exact Mass1016.36
IUPAC Name—
SMILESCC.CCCCc1ccc2c3ccc(C(F)(F)F)c4c(C(F)(F)F)ccc(c5ccc(C(F)(F)F)c1c25)c43.CCOC(=O)C1=CC2=C(c3c(C)cc(OC=O)cc3C)c3cc(C(=O)OCC)c(C)n3[B][N+]2=C1C
InChIInChI=1S/C27H17F9.C26H27BN2O6.C2H6/c1-2-3-4-13-5-6-14-16-8-11-19(26(31,32)33)24-20(27(34,35)36)12-9-17(23(16)24)15-7-10-18(25(28,29)30)21(13)22(14)15;1-7-33-25(31)19-11-21-24(23-14(3)9-18(35-13-30)10-15(23)4)22-12-20(26(32)34-8-2)17(6)29(22)27-28(21)16(19)5;1-2/h5-12H,2-4H2,1H3;9-13H,7-8H2,1-6H3;1-2H3/q;+1;
InChIKeyLMZWINKLVAKELY-UHFFFAOYSA-N
XLogP14.42
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.81
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155711171?
The IUPAC name of CID 155711171 (CID 155711171) is not available.
What is the SMILES notation for CID 155711171?
The canonical SMILES for CID 155711171 is CC.CCCCc1ccc2c3ccc(C(F)(F)F)c4c(C(F)(F)F)ccc(c5ccc(C(F)(F)F)c1c25)c43.CCOC(=O)C1=CC2=C(c3c(C)cc(OC=O)cc3C)c3cc(C(=O)OCC)c(C)n3[B][N+]2=C1C.
What is the InChIKey of CID 155711171?
The InChIKey is LMZWINKLVAKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F9.C26H27BN2O6.C2H6/c1-2-3-4-13-5-6-14-16-8-11-19(26(31,32)33)24-20(27(34,35)36)12-9-17(23(16)24)15-7-10-18(25(28,29)30)21(13)22(14)15;1-7-33-25(31)19-11-21-24(23-14(3)9-18(35-13-30)10-15(23)4)22-12-20(26(32)34-8-2)17(6)29(22)27-28(21)16(19)5;1-2/h5-12H,2-4H2,1H3;9-13H,7-8H2,1-6H3;1-2H3/q;+1;.
What are the key properties of CID 155711171?
CID 155711171 has a molecular weight of 1016.81 g/mol, XLogP of 14.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155711171 is sourced from PubChem (CID 155711171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).