CID 155711194

C63H45BF13N2O6 — CID 155711194

IUPAC—
SMILESCC1=C(C(=O)OCc2ccccc2)C(C)=[N+]([B-](F)F)/C1=C(/c1c(F)cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc1F)c1c(C)c(C(=O)OCc2ccccc2)c(C)n1C
InChIInChI=1S/C63H45BF13N2O6/c1-31-49(59(81)83-29-35-13-8-6-9-14-35)33(3)78(5)57(31)56(58-32(2)50(34(4)79(58)64(76)77)60(82)84-30-36-15-10-7-11-16-36)55-46(65)27-38(28-47(55)66)85-48(80)18-12-17-37-19-20-39-41-22-25-44(62(70,71)72)54-45(63(73,74)75)26-23-42(53(41)54)40-21-24-43(61(67,68)69)51(37)52(39)40/h6-11,13-16,19-28H,12,17-18,29-30H2,1-5H3/b58-56-
InChIKeyDLFZQCFYVBLDDP-WZQSFHOYSA-N
MW1183.85 g/mol
LogP16.54
Rot. Bonds14

About CID 155711194

CID 155711194 (PubChem CID 155711194) has the molecular formula C63H45BF13N2O6 and a molecular weight of 1183.85 g/mol.

Molecular Properties

Compound NameCID 155711194
PubChem CID155711194
Molecular FormulaC63H45BF13N2O6
Molecular Weight1183.85 g/mol
Exact Mass1183.32
IUPAC Name—
SMILESCC1=C(C(=O)OCc2ccccc2)C(C)=[N+]([B-](F)F)/C1=C(/c1c(F)cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc1F)c1c(C)c(C(=O)OCc2ccccc2)c(C)n1C
InChIInChI=1S/C63H45BF13N2O6/c1-31-49(59(81)83-29-35-13-8-6-9-14-35)33(3)78(5)57(31)56(58-32(2)50(34(4)79(58)64(76)77)60(82)84-30-36-15-10-7-11-16-36)55-46(65)27-38(28-47(55)66)85-48(80)18-12-17-37-19-20-39-41-22-25-44(62(70,71)72)54-45(63(73,74)75)26-23-42(53(41)54)40-21-24-43(61(67,68)69)51(37)52(39)40/h6-11,13-16,19-28H,12,17-18,29-30H2,1-5H3/b58-56-
InChIKeyDLFZQCFYVBLDDP-WZQSFHOYSA-N
XLogP16.54
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.85
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 155711194?
The IUPAC name of CID 155711194 (CID 155711194) is not available.
What is the SMILES notation for CID 155711194?
The canonical SMILES for CID 155711194 is CC1=C(C(=O)OCc2ccccc2)C(C)=[N+]([B-](F)F)/C1=C(/c1c(F)cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc1F)c1c(C)c(C(=O)OCc2ccccc2)c(C)n1C.
What is the InChIKey of CID 155711194?
The InChIKey is DLFZQCFYVBLDDP-WZQSFHOYSA-N. The full InChI is InChI=1S/C63H45BF13N2O6/c1-31-49(59(81)83-29-35-13-8-6-9-14-35)33(3)78(5)57(31)56(58-32(2)50(34(4)79(58)64(76)77)60(82)84-30-36-15-10-7-11-16-36)55-46(65)27-38(28-47(55)66)85-48(80)18-12-17-37-19-20-39-41-22-25-44(62(70,71)72)54-45(63(73,74)75)26-23-42(53(41)54)40-21-24-43(61(67,68)69)51(37)52(39)40/h6-11,13-16,19-28H,12,17-18,29-30H2,1-5H3/b58-56-.
What are the key properties of CID 155711194?
CID 155711194 has a molecular weight of 1183.85 g/mol, XLogP of 16.54, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155711194 is sourced from PubChem (CID 155711194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).