CID 136693836

C48H27F12N4+ — CID 136693836

IUPAC—
SMILESFC(F)(F)c1ccc(C2=C/C3=c4\cc(-c5ccc(C(F)(F)F)cc5)/c([nH]4)=C/C=c4\[nH]/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/C48H27F12N4/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/h1-24,61-63H/q+1/b20-19-,37-17-,38-18-,42-41-,44-43-
InChIKeyMHBYYOICXONWSH-GOCBBSDGSA-N
MW887.75 g/mol
LogP10.56
Rot. Bonds4

About CID 136693836

CID 136693836 (PubChem CID 136693836) has the molecular formula C48H27F12N4+ and a molecular weight of 887.75 g/mol.

Molecular Properties

Compound NameCID 136693836
PubChem CID136693836
Molecular FormulaC48H27F12N4+
Molecular Weight887.75 g/mol
Exact Mass887.20
IUPAC Name—
SMILESFC(F)(F)c1ccc(C2=C/C3=c4\cc(-c5ccc(C(F)(F)F)cc5)/c([nH]4)=C/C=c4\[nH]/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/C48H27F12N4/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/h1-24,61-63H/q+1/b20-19-,37-17-,38-18-,42-41-,44-43-
InChIKeyMHBYYOICXONWSH-GOCBBSDGSA-N
XLogP10.56
TPSA55.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.75
LogP ≤ 510.56
H-Bond Donors ≤ 53
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 136693836?
The IUPAC name of CID 136693836 (CID 136693836) is not available.
What is the SMILES notation for CID 136693836?
The canonical SMILES for CID 136693836 is FC(F)(F)c1ccc(C2=C/C3=c4\cc(-c5ccc(C(F)(F)F)cc5)/c([nH]4)=C/C=c4\[nH]/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 136693836?
The InChIKey is MHBYYOICXONWSH-GOCBBSDGSA-N. The full InChI is InChI=1S/C48H27F12N4/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/h1-24,61-63H/q+1/b20-19-,37-17-,38-18-,42-41-,44-43-.
What are the key properties of CID 136693836?
CID 136693836 has a molecular weight of 887.75 g/mol, XLogP of 10.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136693836 is sourced from PubChem (CID 136693836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).