CID 166445578

C72H61ClN2Ni — CID 166445578

IUPAC—
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(-n2ccn(-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)c2=[Ni]Cl)c(C(c2ccccc2)c2ccccc2)c1.[CH2]C=C
InChIInChI=1S/C69H56N2.C3H5.ClH.Ni/c1-50-45-60(64(52-27-11-3-12-28-52)53-29-13-4-14-30-53)68(61(46-50)65(54-31-15-5-16-32-54)55-33-17-6-18-34-55)70-43-44-71(49-70)69-62(66(56-35-19-7-20-36-56)57-37-21-8-22-38-57)47-51(2)48-63(69)67(58-39-23-9-24-40-58)59-41-25-10-26-42-59;1-3-2;;/h3-48,64-67H,1-2H3;3H,1-2H2;1H;/q;;;+1/p-1
InChIKeyFACUHZBQUKYJHA-UHFFFAOYSA-M
MW1048.44 g/mol
LogP18.38
Rot. Bonds14

About CID 166445578

CID 166445578 (PubChem CID 166445578) has the molecular formula C72H61ClN2Ni and a molecular weight of 1048.44 g/mol.

Molecular Properties

Compound NameCID 166445578
PubChem CID166445578
Molecular FormulaC72H61ClN2Ni
Molecular Weight1048.44 g/mol
Exact Mass1046.39
IUPAC Name—
SMILESCc1cc(C(c2ccccc2)c2ccccc2)c(-n2ccn(-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)c2=[Ni]Cl)c(C(c2ccccc2)c2ccccc2)c1.[CH2]C=C
InChIInChI=1S/C69H56N2.C3H5.ClH.Ni/c1-50-45-60(64(52-27-11-3-12-28-52)53-29-13-4-14-30-53)68(61(46-50)65(54-31-15-5-16-32-54)55-33-17-6-18-34-55)70-43-44-71(49-70)69-62(66(56-35-19-7-20-36-56)57-37-21-8-22-38-57)47-51(2)48-63(69)67(58-39-23-9-24-40-58)59-41-25-10-26-42-59;1-3-2;;/h3-48,64-67H,1-2H3;3H,1-2H2;1H;/q;;;+1/p-1
InChIKeyFACUHZBQUKYJHA-UHFFFAOYSA-M
XLogP18.38
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.44
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166445578?
The IUPAC name of CID 166445578 (CID 166445578) is not available.
What is the SMILES notation for CID 166445578?
The canonical SMILES for CID 166445578 is Cc1cc(C(c2ccccc2)c2ccccc2)c(-n2ccn(-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)c2=[Ni]Cl)c(C(c2ccccc2)c2ccccc2)c1.[CH2]C=C.
What is the InChIKey of CID 166445578?
The InChIKey is FACUHZBQUKYJHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C69H56N2.C3H5.ClH.Ni/c1-50-45-60(64(52-27-11-3-12-28-52)53-29-13-4-14-30-53)68(61(46-50)65(54-31-15-5-16-32-54)55-33-17-6-18-34-55)70-43-44-71(49-70)69-62(66(56-35-19-7-20-36-56)57-37-21-8-22-38-57)47-51(2)48-63(69)67(58-39-23-9-24-40-58)59-41-25-10-26-42-59;1-3-2;;/h3-48,64-67H,1-2H3;3H,1-2H2;1H;/q;;;+1/p-1.
What are the key properties of CID 166445578?
CID 166445578 has a molecular weight of 1048.44 g/mol, XLogP of 18.38, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166445578 is sourced from PubChem (CID 166445578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).