CID 54703010

C46H31BrN4Ni — CID 54703010

IUPAC—
SMILESBrCCn1cc2[c-]c1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([n-]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C46H31BrN4.Ni/c47-27-28-51-30-35-29-42(51)46(34-19-11-4-12-20-34)41-26-25-40(50-41)45(33-17-9-3-10-18-33)39-24-23-38(49-39)44(32-15-7-2-8-16-32)37-22-21-36(48-37)43(35)31-13-5-1-6-14-31;/h1-26,30H,27-28H2;/q-2;+2/b43-36-,44-38-,45-39-,46-41-;
InChIKeyAKDVZQBJQNDUIS-NCJRRXSGSA-N
MW778.38 g/mol
LogP8.29
Rot. Bonds6

About CID 54703010

CID 54703010 (PubChem CID 54703010) has the molecular formula C46H31BrN4Ni and a molecular weight of 778.38 g/mol.

Molecular Properties

Compound NameCID 54703010
PubChem CID54703010
Molecular FormulaC46H31BrN4Ni
Molecular Weight778.38 g/mol
Exact Mass776.11
IUPAC Name—
SMILESBrCCn1cc2[c-]c1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([n-]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C46H31BrN4.Ni/c47-27-28-51-30-35-29-42(51)46(34-19-11-4-12-20-34)41-26-25-40(50-41)45(33-17-9-3-10-18-33)39-24-23-38(49-39)44(32-15-7-2-8-16-32)37-22-21-36(48-37)43(35)31-13-5-1-6-14-31;/h1-26,30H,27-28H2;/q-2;+2/b43-36-,44-38-,45-39-,46-41-;
InChIKeyAKDVZQBJQNDUIS-NCJRRXSGSA-N
XLogP8.29
TPSA43.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.38
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 54703010?
The IUPAC name of CID 54703010 (CID 54703010) is not available.
What is the SMILES notation for CID 54703010?
The canonical SMILES for CID 54703010 is BrCCn1cc2[c-]c1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([n-]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.[Ni+2].
What is the InChIKey of CID 54703010?
The InChIKey is AKDVZQBJQNDUIS-NCJRRXSGSA-N. The full InChI is InChI=1S/C46H31BrN4.Ni/c47-27-28-51-30-35-29-42(51)46(34-19-11-4-12-20-34)41-26-25-40(50-41)45(33-17-9-3-10-18-33)39-24-23-38(49-39)44(32-15-7-2-8-16-32)37-22-21-36(48-37)43(35)31-13-5-1-6-14-31;/h1-26,30H,27-28H2;/q-2;+2/b43-36-,44-38-,45-39-,46-41-;.
What are the key properties of CID 54703010?
CID 54703010 has a molecular weight of 778.38 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54703010 is sourced from PubChem (CID 54703010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).