CID 174062450

C45H24B5N3O3 — CID 174062450

IUPAC—
SMILES[B]c1c([B])c([B])c(C(/N=C(\N)c2ccc3c(c2)oc2ccccc23)=N\Cc2cccc3oc4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c23)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O3/c46-39-38(40(47)42(49)43(50)41(39)48)45(53-44(51)24-13-16-29-27-8-2-4-10-32(27)56-36(29)20-24)52-21-25-6-5-11-34-37(25)30-18-22(14-17-33(30)54-34)23-12-15-28-26-7-1-3-9-31(26)55-35(28)19-23/h1-20H,21H2,(H2,51,52,53)
InChIKeyUDZFNDBCUQLBTP-UHFFFAOYSA-N
MW708.77 g/mol
LogP5.37
Rot. Bonds5

About CID 174062450

CID 174062450 (PubChem CID 174062450) has the molecular formula C45H24B5N3O3 and a molecular weight of 708.77 g/mol.

Molecular Properties

Compound NameCID 174062450
PubChem CID174062450
Molecular FormulaC45H24B5N3O3
Molecular Weight708.77 g/mol
Exact Mass709.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(C(/N=C(\N)c2ccc3c(c2)oc2ccccc23)=N\Cc2cccc3oc4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c23)c([B])c1[B]
InChIInChI=1S/C45H24B5N3O3/c46-39-38(40(47)42(49)43(50)41(39)48)45(53-44(51)24-13-16-29-27-8-2-4-10-32(27)56-36(29)20-24)52-21-25-6-5-11-34-37(25)30-18-22(14-17-33(30)54-34)23-12-15-28-26-7-1-3-9-31(26)55-35(28)19-23/h1-20H,21H2,(H2,51,52,53)
InChIKeyUDZFNDBCUQLBTP-UHFFFAOYSA-N
XLogP5.37
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 55.37
H-Bond Donors ≤ 51
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N'-[C-(3-methylcyclohexa-1,5-dien-1-yl)-N-[(8-naphthalen-2-yldibenzofuran-1-yl)methyl]carbonimidoyl]-4-naphthalen-1-ylbenzenecarboximidamide
CID 170125500
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
N'-[(8-hydroxydibenzofuran-1-yl)methyl]benzenecarboximidamide
CID 153369404
8-amino-N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-7-[(4-phenylphenyl)methylsulfanyl]dibenzofuran-1-carboximidamide
CID 167129353
CID 178110464
CID 178110464
N-[amino(phenyl)methylidene]-N'-benzyl-4-(3-dibenzofuran-3-ylcarbazol-9-yl)-3-phenylbenzenecarboximidamide
CID 170137005
N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
CID 153340749

Frequently Asked Questions

What is the IUPAC name of CID 174062450?
The IUPAC name of CID 174062450 (CID 174062450) is not available.
What is the SMILES notation for CID 174062450?
The canonical SMILES for CID 174062450 is [B]c1c([B])c([B])c(C(/N=C(\N)c2ccc3c(c2)oc2ccccc23)=N\Cc2cccc3oc4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c23)c([B])c1[B].
What is the InChIKey of CID 174062450?
The InChIKey is UDZFNDBCUQLBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24B5N3O3/c46-39-38(40(47)42(49)43(50)41(39)48)45(53-44(51)24-13-16-29-27-8-2-4-10-32(27)56-36(29)20-24)52-21-25-6-5-11-34-37(25)30-18-22(14-17-33(30)54-34)23-12-15-28-26-7-1-3-9-31(26)55-35(28)19-23/h1-20H,21H2,(H2,51,52,53).
What are the key properties of CID 174062450?
CID 174062450 has a molecular weight of 708.77 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062450 is sourced from PubChem (CID 174062450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).