CID 174114845

C59H49BN3O — CID 174114845

IUPAC—
SMILESCc1ccc(Nc2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)c3c4cc5c(cc4n4c3c2[B]c2cc3oc(-c6ccccc6)cc3cc2-4)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C59H49BN3O/c1-37-25-27-40(28-26-37)61-49-24-16-15-23-43(49)44-34-52(62(41-19-11-7-12-20-41)42-21-13-8-14-22-42)55-45-33-46-47(59(4,5)30-29-58(46,2)3)35-50(45)63-51-31-39-32-53(38-17-9-6-10-18-38)64-54(39)36-48(51)60-56(44)57(55)63/h6-28,31-36,61H,29-30H2,1-5H3
InChIKeyKPWUFDDPMOBINE-UHFFFAOYSA-N
MW826.87 g/mol
LogP14.70
Rot. Bonds7

About CID 174114845

CID 174114845 (PubChem CID 174114845) has the molecular formula C59H49BN3O and a molecular weight of 826.87 g/mol.

Molecular Properties

Compound NameCID 174114845
PubChem CID174114845
Molecular FormulaC59H49BN3O
Molecular Weight826.87 g/mol
Exact Mass826.40
IUPAC Name—
SMILESCc1ccc(Nc2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)c3c4cc5c(cc4n4c3c2[B]c2cc3oc(-c6ccccc6)cc3cc2-4)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C59H49BN3O/c1-37-25-27-40(28-26-37)61-49-24-16-15-23-43(49)44-34-52(62(41-19-11-7-12-20-41)42-21-13-8-14-22-42)55-45-33-46-47(59(4,5)30-29-58(46,2)3)35-50(45)63-51-31-39-32-53(38-17-9-6-10-18-38)64-54(39)36-48(51)60-56(44)57(55)63/h6-28,31-36,61H,29-30H2,1-5H3
InChIKeyKPWUFDDPMOBINE-UHFFFAOYSA-N
XLogP14.70
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.87
LogP ≤ 514.70
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 174114922
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Frequently Asked Questions

What is the IUPAC name of CID 174114845?
The IUPAC name of CID 174114845 (CID 174114845) is not available.
What is the SMILES notation for CID 174114845?
The canonical SMILES for CID 174114845 is Cc1ccc(Nc2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)c3c4cc5c(cc4n4c3c2[B]c2cc3oc(-c6ccccc6)cc3cc2-4)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174114845?
The InChIKey is KPWUFDDPMOBINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49BN3O/c1-37-25-27-40(28-26-37)61-49-24-16-15-23-43(49)44-34-52(62(41-19-11-7-12-20-41)42-21-13-8-14-22-42)55-45-33-46-47(59(4,5)30-29-58(46,2)3)35-50(45)63-51-31-39-32-53(38-17-9-6-10-18-38)64-54(39)36-48(51)60-56(44)57(55)63/h6-28,31-36,61H,29-30H2,1-5H3.
What are the key properties of CID 174114845?
CID 174114845 has a molecular weight of 826.87 g/mol, XLogP of 14.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114845 is sourced from PubChem (CID 174114845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).