CID 159240823

C51H47BN4OP — CID 159240823

IUPAC—
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2.C24H22N2O.CH5BP/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-2-3/h3-16H,1-2H3;4-16H,1-3H3;3H2,1H3
InChIKeyDZNNREYWCBBBCW-UHFFFAOYSA-N
MW773.75 g/mol
LogP13.63
Rot. Bonds5

About CID 159240823

CID 159240823 (PubChem CID 159240823) has the molecular formula C51H47BN4OP and a molecular weight of 773.75 g/mol.

Molecular Properties

Compound NameCID 159240823
PubChem CID159240823
Molecular FormulaC51H47BN4OP
Molecular Weight773.75 g/mol
Exact Mass773.36
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChIInChI=1S/C26H20N2.C24H22N2O.CH5BP/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-2-3/h3-16H,1-2H3;4-16H,1-3H3;3H2,1H3
InChIKeyDZNNREYWCBBBCW-UHFFFAOYSA-N
XLogP13.63
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.75
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 159388977
CID 159388977
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 20801992
2-(4-tert-butylphenyl)-5-[4-(2-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 142929751
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
2-(4-tert-butylphenyl)-5-[4-[5-(3-methylpentan-3-yl)-2-(3-methylpentan-3-yloxy)-3-phenylphenyl]phenyl]-1,3,4-oxadiazole
CID 135208048
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971
2-[2,5-dimethyl-4-(9-methyl-4,7-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-9-methyl-4,7-diphenyl-1,10-phenanthroline
CID 59736414
2-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332081
2,9-dimethyl-4,7-bis(4-methylphenyl)-1,10-phenanthroline
CID 71202847
2-(4-tert-butylphenyl)-1,3,4-oxadiazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole
CID 159427357
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945

Frequently Asked Questions

What is the IUPAC name of CID 159240823?
The IUPAC name of CID 159240823 (CID 159240823) is not available.
What is the SMILES notation for CID 159240823?
The canonical SMILES for CID 159240823 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.
What is the InChIKey of CID 159240823?
The InChIKey is DZNNREYWCBBBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2.C24H22N2O.CH5BP/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-2-3/h3-16H,1-2H3;4-16H,1-3H3;3H2,1H3.
What are the key properties of CID 159240823?
CID 159240823 has a molecular weight of 773.75 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159240823 is sourced from PubChem (CID 159240823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).