CID 123734007

C50H36F6N4O2+2 — CID 123734007

IUPAC—
SMILESCC1CC(C)OC2(CC3(O1)c1c(ccc4[nH]c5ccccc5c14)-c1ccc(C(F)(F)F)c[n+]13)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12
InChIInChI=1S/C50H35F6N4O2/c1-28-24-29(2)62-48(27-47(61-28)45-35(39-21-16-30(25-58(39)47)49(51,52)53)18-20-38-43(45)33-12-6-8-14-37(33)57-38)46-36(40-22-17-31(26-59(40)48)50(54,55)56)19-23-42-44(46)34-13-7-9-15-41(34)60(42)32-10-4-3-5-11-32/h3-23,25-26,28-29H,24,27H2,1-2H3/q+1/p+1
InChIKeyUBNJQFDJZWMAMA-UHFFFAOYSA-O
MW838.85 g/mol
LogP11.70
Rot. Bonds1

About CID 123734007

CID 123734007 (PubChem CID 123734007) has the molecular formula C50H36F6N4O2+2 and a molecular weight of 838.85 g/mol.

Molecular Properties

Compound NameCID 123734007
PubChem CID123734007
Molecular FormulaC50H36F6N4O2+2
Molecular Weight838.85 g/mol
Exact Mass838.27
IUPAC Name—
SMILESCC1CC(C)OC2(CC3(O1)c1c(ccc4[nH]c5ccccc5c14)-c1ccc(C(F)(F)F)c[n+]13)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12
InChIInChI=1S/C50H35F6N4O2/c1-28-24-29(2)62-48(27-47(61-28)45-35(39-21-16-30(25-58(39)47)49(51,52)53)18-20-38-43(45)33-12-6-8-14-37(33)57-38)46-36(40-22-17-31(26-59(40)48)50(54,55)56)19-23-42-44(46)34-13-7-9-15-41(34)60(42)32-10-4-3-5-11-32/h3-23,25-26,28-29H,24,27H2,1-2H3/q+1/p+1
InChIKeyUBNJQFDJZWMAMA-UHFFFAOYSA-O
XLogP11.70
TPSA46.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.85
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123734007?
The IUPAC name of CID 123734007 (CID 123734007) is not available.
What is the SMILES notation for CID 123734007?
The canonical SMILES for CID 123734007 is CC1CC(C)OC2(CC3(O1)c1c(ccc4[nH]c5ccccc5c14)-c1ccc(C(F)(F)F)c[n+]13)c1c(ccc3c1c1ccccc1n3-c1ccccc1)-c1ccc(C(F)(F)F)c[n+]12.
What is the InChIKey of CID 123734007?
The InChIKey is UBNJQFDJZWMAMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H35F6N4O2/c1-28-24-29(2)62-48(27-47(61-28)45-35(39-21-16-30(25-58(39)47)49(51,52)53)18-20-38-43(45)33-12-6-8-14-37(33)57-38)46-36(40-22-17-31(26-59(40)48)50(54,55)56)19-23-42-44(46)34-13-7-9-15-41(34)60(42)32-10-4-3-5-11-32/h3-23,25-26,28-29H,24,27H2,1-2H3/q+1/p+1.
What are the key properties of CID 123734007?
CID 123734007 has a molecular weight of 838.85 g/mol, XLogP of 11.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123734007 is sourced from PubChem (CID 123734007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).