CID 136693835

C48H26F12N4 — CID 136693835

IUPAC—
SMILESFC(F)(F)c1ccc(C2=C/C3=c4\cc(-c5ccc(C(F)(F)F)cc5)/c([nH]4)=C/C=c4\[n-]/c(cc4-c4ccc(C(F)(F)F)cc4)=C4/[CH+]C(c5ccc(C(F)(F)F)cc5)=C(/C=C\C2=N3)N4)cc1
InChIInChI=1S/C48H26F12N4/c49-45(50,51)29-9-1-25(2-10-29)33-21-41-42-22-34(26-3-11-30(12-4-26)46(52,53)54)39(62-42)19-20-40-36(28-7-15-32(16-8-28)48(58,59)60)24-44(64-40)43-23-35(38(63-43)18-17-37(33)61-41)27-5-13-31(14-6-27)47(55,56)57/h1-24,61,64H/b18-17-,39-19-,40-20-,42-41-,44-43-
InChIKeyVTTPOOSROCUHAD-XPZJPBEPSA-N
MW886.74 g/mol
LogP10.19
Rot. Bonds4

About CID 136693835

CID 136693835 (PubChem CID 136693835) has the molecular formula C48H26F12N4 and a molecular weight of 886.74 g/mol.

Molecular Properties

Compound NameCID 136693835
PubChem CID136693835
Molecular FormulaC48H26F12N4
Molecular Weight886.74 g/mol
Exact Mass886.20
IUPAC Name—
SMILESFC(F)(F)c1ccc(C2=C/C3=c4\cc(-c5ccc(C(F)(F)F)cc5)/c([nH]4)=C/C=c4\[n-]/c(cc4-c4ccc(C(F)(F)F)cc4)=C4/[CH+]C(c5ccc(C(F)(F)F)cc5)=C(/C=C\C2=N3)N4)cc1
InChIInChI=1S/C48H26F12N4/c49-45(50,51)29-9-1-25(2-10-29)33-21-41-42-22-34(26-3-11-30(12-4-26)46(52,53)54)39(62-42)19-20-40-36(28-7-15-32(16-8-28)48(58,59)60)24-44(64-40)43-23-35(38(63-43)18-17-37(33)61-41)27-5-13-31(14-6-27)47(55,56)57/h1-24,61,64H/b18-17-,39-19-,40-20-,42-41-,44-43-
InChIKeyVTTPOOSROCUHAD-XPZJPBEPSA-N
XLogP10.19
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.74
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 136693835?
The IUPAC name of CID 136693835 (CID 136693835) is not available.
What is the SMILES notation for CID 136693835?
The canonical SMILES for CID 136693835 is FC(F)(F)c1ccc(C2=C/C3=c4\cc(-c5ccc(C(F)(F)F)cc5)/c([nH]4)=C/C=c4\[n-]/c(cc4-c4ccc(C(F)(F)F)cc4)=C4/[CH+]C(c5ccc(C(F)(F)F)cc5)=C(/C=C\C2=N3)N4)cc1.
What is the InChIKey of CID 136693835?
The InChIKey is VTTPOOSROCUHAD-XPZJPBEPSA-N. The full InChI is InChI=1S/C48H26F12N4/c49-45(50,51)29-9-1-25(2-10-29)33-21-41-42-22-34(26-3-11-30(12-4-26)46(52,53)54)39(62-42)19-20-40-36(28-7-15-32(16-8-28)48(58,59)60)24-44(64-40)43-23-35(38(63-43)18-17-37(33)61-41)27-5-13-31(14-6-27)47(55,56)57/h1-24,61,64H/b18-17-,39-19-,40-20-,42-41-,44-43-.
What are the key properties of CID 136693835?
CID 136693835 has a molecular weight of 886.74 g/mol, XLogP of 10.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136693835 is sourced from PubChem (CID 136693835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).