CID 59957109

C27H24BN2O2 — CID 59957109

IUPAC—
SMILESC[B]ON(c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C27H24BN2O2/c1-28-32-30(25-17-19-26(31-2)20-18-25)24-15-13-23(14-16-24)29-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-20H,1-2H3
InChIKeyCBWQXIPEZHZYAW-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.60
Rot. Bonds8

About CID 59957109

CID 59957109 (PubChem CID 59957109) has the molecular formula C27H24BN2O2 and a molecular weight of 419.31 g/mol.

Molecular Properties

Compound NameCID 59957109
PubChem CID59957109
Molecular FormulaC27H24BN2O2
Molecular Weight419.31 g/mol
Exact Mass419.19
IUPAC Name—
SMILESC[B]ON(c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C27H24BN2O2/c1-28-32-30(25-17-19-26(31-2)20-18-25)24-15-13-23(14-16-24)29-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-20H,1-2H3
InChIKeyCBWQXIPEZHZYAW-UHFFFAOYSA-N
XLogP6.60
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 59957115
CID 59957115
1-(4-methoxyphenyl)-N-(3-methylphenyl)-1-phenylmethanimine
CID 144623857
[N-(4-methoxyphenyl)-C-phenylcarbonimidoyl]-[3-[N-(4-methoxyphenyl)-C-phenylcarbonimidoyl]azanidylpropyl]azanide
CID 101430985
4-N-[4-[N-[4-[bis[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]methylideneamino]phenyl]-C-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]carbonimidoyl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-[N-[4-[bis[4-(N-phenylanilino)phenyl]methylideneamino]phenyl]-C-[4-(N-phenylanilino)phenyl]carbonimidoyl]-N,N-diphenylaniline
CID 160656529
4-(C,N-diphenylcarbonimidoyl)-N,N-diphenylaniline
CID 134172989
4-[[(4-chlorophenyl)-phenylmethylidene]amino]-N,N-dimethylaniline
CID 56850221
methyl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 11659050
(Z)-3-hydroxy-N'-(4-methoxyphenyl)-3-phenylprop-2-enimidamide
CID 135399881
4-methoxy-N'-(4-methoxyphenyl)-N-phenylbenzenecarboximidamide;hydrochloride
CID 72949778
1,2,3-tris(4-methoxyphenyl)guanidine
CID 12737122
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[N-phenyl-C-[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]carbonimidoyl]phenyl]benzene-1,4-diamine
CID 58390255
CID 12548943
CID 12548943

Frequently Asked Questions

What is the IUPAC name of CID 59957109?
The IUPAC name of CID 59957109 (CID 59957109) is not available.
What is the SMILES notation for CID 59957109?
The canonical SMILES for CID 59957109 is C[B]ON(c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of CID 59957109?
The InChIKey is CBWQXIPEZHZYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BN2O2/c1-28-32-30(25-17-19-26(31-2)20-18-25)24-15-13-23(14-16-24)29-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-20H,1-2H3.
What are the key properties of CID 59957109?
CID 59957109 has a molecular weight of 419.31 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59957109 is sourced from PubChem (CID 59957109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).