CID 171620024

C52H19B13N4O — CID 171620024

IUPAC—
SMILES[B]c1c([B])c([B])c(-n2c3c([B])c(C)c([B])c4c5c([B])c([B])c([B])c([B])c5c5c(-c6ccc7oc8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8c7c6)c([B])c([B])c2c5c43)c([B])c1[B]
InChIInChI=1S/C52H19B13N4O/c1-18-34(53)31-30-29(37(56)39(58)40(59)38(30)57)28-27(36(55)44(63)48-32(28)33(31)47(35(18)54)69(48)49-45(64)42(61)41(60)43(62)46(49)65)21-12-14-25-23(16-21)24-17-22(13-15-26(24)70-25)52-67-50(19-8-4-2-5-9-19)66-51(68-52)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyVFVTXRPFSMUSSJ-UHFFFAOYSA-N
MW856.31 g/mol
LogP-2.09
Rot. Bonds5

About CID 171620024

CID 171620024 (PubChem CID 171620024) has the molecular formula C52H19B13N4O and a molecular weight of 856.31 g/mol.

Molecular Properties

Compound NameCID 171620024
PubChem CID171620024
Molecular FormulaC52H19B13N4O
Molecular Weight856.31 g/mol
Exact Mass858.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-n2c3c([B])c(C)c([B])c4c5c([B])c([B])c([B])c([B])c5c5c(-c6ccc7oc8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8c7c6)c([B])c([B])c2c5c43)c([B])c1[B]
InChIInChI=1S/C52H19B13N4O/c1-18-34(53)31-30-29(37(56)39(58)40(59)38(30)57)28-27(36(55)44(63)48-32(28)33(31)47(35(18)54)69(48)49-45(64)42(61)41(60)43(62)46(49)65)21-12-14-25-23(16-21)24-17-22(13-15-26(24)70-25)52-67-50(19-8-4-2-5-9-19)66-51(68-52)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyVFVTXRPFSMUSSJ-UHFFFAOYSA-N
XLogP-2.09
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.31
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174103613
CID 174103613
CID 174134276
CID 174134276
CID 174073493
CID 174073493
CID 174134250
CID 174134250
CID 174147439
CID 174147439
CID 174073680
CID 174073680
CID 174045483
CID 174045483
CID 174073673
CID 174073673

Frequently Asked Questions

What is the IUPAC name of CID 171620024?
The IUPAC name of CID 171620024 (CID 171620024) is not available.
What is the SMILES notation for CID 171620024?
The canonical SMILES for CID 171620024 is [B]c1c([B])c([B])c(-n2c3c([B])c(C)c([B])c4c5c([B])c([B])c([B])c([B])c5c5c(-c6ccc7oc8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8c7c6)c([B])c([B])c2c5c43)c([B])c1[B].
What is the InChIKey of CID 171620024?
The InChIKey is VFVTXRPFSMUSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H19B13N4O/c1-18-34(53)31-30-29(37(56)39(58)40(59)38(30)57)28-27(36(55)44(63)48-32(28)33(31)47(35(18)54)69(48)49-45(64)42(61)41(60)43(62)46(49)65)21-12-14-25-23(16-21)24-17-22(13-15-26(24)70-25)52-67-50(19-8-4-2-5-9-19)66-51(68-52)20-10-6-3-7-11-20/h2-17H,1H3.
What are the key properties of CID 171620024?
CID 171620024 has a molecular weight of 856.31 g/mol, XLogP of -2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171620024 is sourced from PubChem (CID 171620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).