CID 174017892

C56H46BN2O2 — CID 174017892

IUPAC—
SMILESCc1cc2c(cc1Nc1cc3c(cc1-c1cc(-c4ccccc4C)cc4c1[B]c1cccc5c6ccc7ccccc7c6n-4c15)Oc1ccccc1O3)C(C)(C)CCC2(C)C
InChIInChI=1S/C56H46BN2O2/c1-32-14-7-9-16-36(32)35-27-41(52-47(28-35)59-53-37-17-10-8-15-34(37)22-23-39(53)38-18-13-19-44(57-52)54(38)59)40-29-50-51(61-49-21-12-11-20-48(49)60-50)31-46(40)58-45-30-43-42(26-33(45)2)55(3,4)24-25-56(43,5)6/h7-23,26-31,58H,24-25H2,1-6H3
InChIKeyJIYHZLYIUNPRBS-UHFFFAOYSA-N
MW789.81 g/mol
LogP13.85
Rot. Bonds4

About CID 174017892

CID 174017892 (PubChem CID 174017892) has the molecular formula C56H46BN2O2 and a molecular weight of 789.81 g/mol.

Molecular Properties

Compound NameCID 174017892
PubChem CID174017892
Molecular FormulaC56H46BN2O2
Molecular Weight789.81 g/mol
Exact Mass789.37
IUPAC Name—
SMILESCc1cc2c(cc1Nc1cc3c(cc1-c1cc(-c4ccccc4C)cc4c1[B]c1cccc5c6ccc7ccccc7c6n-4c15)Oc1ccccc1O3)C(C)(C)CCC2(C)C
InChIInChI=1S/C56H46BN2O2/c1-32-14-7-9-16-36(32)35-27-41(52-47(28-35)59-53-37-17-10-8-15-34(37)22-23-39(53)38-18-13-19-44(57-52)54(38)59)40-29-50-51(61-49-21-12-11-20-48(49)60-50)31-46(40)58-45-30-43-42(26-33(45)2)55(3,4)24-25-56(43,5)6/h7-23,26-31,58H,24-25H2,1-6H3
InChIKeyJIYHZLYIUNPRBS-UHFFFAOYSA-N
XLogP13.85
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.81
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174017234
CID 174017234
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CID 174016876
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CID 174114461
CID 174014927
CID 174014927
CID 174133044
CID 174133044
CID 174018433
CID 174018433
CID 174017719
CID 174017719
CID 174113646
CID 174113646
CID 174113438
CID 174113438
CID 174114204
CID 174114204
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CID 174113452

Frequently Asked Questions

What is the IUPAC name of CID 174017892?
The IUPAC name of CID 174017892 (CID 174017892) is not available.
What is the SMILES notation for CID 174017892?
The canonical SMILES for CID 174017892 is Cc1cc2c(cc1Nc1cc3c(cc1-c1cc(-c4ccccc4C)cc4c1[B]c1cccc5c6ccc7ccccc7c6n-4c15)Oc1ccccc1O3)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174017892?
The InChIKey is JIYHZLYIUNPRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46BN2O2/c1-32-14-7-9-16-36(32)35-27-41(52-47(28-35)59-53-37-17-10-8-15-34(37)22-23-39(53)38-18-13-19-44(57-52)54(38)59)40-29-50-51(61-49-21-12-11-20-48(49)60-50)31-46(40)58-45-30-43-42(26-33(45)2)55(3,4)24-25-56(43,5)6/h7-23,26-31,58H,24-25H2,1-6H3.
What are the key properties of CID 174017892?
CID 174017892 has a molecular weight of 789.81 g/mol, XLogP of 13.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017892 is sourced from PubChem (CID 174017892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).