CID 174077741

C51H46BN2O — CID 174077741

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4oc5ccccc5c4cc3-c3c4c(cc5ccccc35)N3C5=C(C=CCC5)C(C)(C)c5cccc(c53)[B]4)ccc21
InChIInChI=1S/C51H46BN2O/c1-49(2)24-25-50(3,4)39-27-31(22-23-36(39)49)53-41-29-45-34(33-16-9-12-21-44(33)55-45)28-35(41)46-32-15-8-7-14-30(32)26-43-47(46)52-40-19-13-18-38-48(40)54(43)42-20-11-10-17-37(42)51(38,5)6/h7-10,12-19,21-23,26-29,53H,11,20,24-25H2,1-6H3
InChIKeyOMPQTSGTIBLYPD-UHFFFAOYSA-N
MW713.75 g/mol
LogP12.50
Rot. Bonds3

About CID 174077741

CID 174077741 (PubChem CID 174077741) has the molecular formula C51H46BN2O and a molecular weight of 713.75 g/mol.

Molecular Properties

Compound NameCID 174077741
PubChem CID174077741
Molecular FormulaC51H46BN2O
Molecular Weight713.75 g/mol
Exact Mass713.37
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4oc5ccccc5c4cc3-c3c4c(cc5ccccc35)N3C5=C(C=CCC5)C(C)(C)c5cccc(c53)[B]4)ccc21
InChIInChI=1S/C51H46BN2O/c1-49(2)24-25-50(3,4)39-27-31(22-23-36(39)49)53-41-29-45-34(33-16-9-12-21-44(33)55-45)28-35(41)46-32-15-8-7-14-30(32)26-43-47(46)52-40-19-13-18-38-48(40)54(43)42-20-11-10-17-37(42)51(38,5)6/h7-10,12-19,21-23,26-29,53H,11,20,24-25H2,1-6H3
InChIKeyOMPQTSGTIBLYPD-UHFFFAOYSA-N
XLogP12.50
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.75
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-amine
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Frequently Asked Questions

What is the IUPAC name of CID 174077741?
The IUPAC name of CID 174077741 (CID 174077741) is not available.
What is the SMILES notation for CID 174077741?
The canonical SMILES for CID 174077741 is CC1(C)CCC(C)(C)c2cc(Nc3cc4oc5ccccc5c4cc3-c3c4c(cc5ccccc35)N3C5=C(C=CCC5)C(C)(C)c5cccc(c53)[B]4)ccc21.
What is the InChIKey of CID 174077741?
The InChIKey is OMPQTSGTIBLYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46BN2O/c1-49(2)24-25-50(3,4)39-27-31(22-23-36(39)49)53-41-29-45-34(33-16-9-12-21-44(33)55-45)28-35(41)46-32-15-8-7-14-30(32)26-43-47(46)52-40-19-13-18-38-48(40)54(43)42-20-11-10-17-37(42)51(38,5)6/h7-10,12-19,21-23,26-29,53H,11,20,24-25H2,1-6H3.
What are the key properties of CID 174077741?
CID 174077741 has a molecular weight of 713.75 g/mol, XLogP of 12.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174077741 is sourced from PubChem (CID 174077741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).