CID 11513525

C54H72BCuF4N4 — CID 11513525

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C27H36N2.BF4.Cu/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5;/h2*9-16,18-21H,1-8H3;;/q;;-1;+1
InChIKeyDWQWDAFUZXZUBW-UHFFFAOYSA-N
MW927.55 g/mol
LogP17.25
Rot. Bonds12

About CID 11513525

CID 11513525 (PubChem CID 11513525) has the molecular formula C54H72BCuF4N4 and a molecular weight of 927.55 g/mol.

Molecular Properties

Compound NameCID 11513525
PubChem CID11513525
Molecular FormulaC54H72BCuF4N4
Molecular Weight927.55 g/mol
Exact Mass926.51
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C27H36N2.BF4.Cu/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5;/h2*9-16,18-21H,1-8H3;;/q;;-1;+1
InChIKeyDWQWDAFUZXZUBW-UHFFFAOYSA-N
XLogP17.25
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.55
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11513525?
The IUPAC name of CID 11513525 (CID 11513525) is not available.
What is the SMILES notation for CID 11513525?
The canonical SMILES for CID 11513525 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.F[B-](F)(F)F.[Cu+].
What is the InChIKey of CID 11513525?
The InChIKey is DWQWDAFUZXZUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H36N2.BF4.Cu/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5;/h2*9-16,18-21H,1-8H3;;/q;;-1;+1.
What are the key properties of CID 11513525?
CID 11513525 has a molecular weight of 927.55 g/mol, XLogP of 17.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11513525 is sourced from PubChem (CID 11513525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).