CID 174122550

C68H64BN2O — CID 174122550

IUPAC—
SMILESCCc1ccccc1-c1cc2c(cc1C)c1ccc(-c3cc4c(cc3Nc3ccc(C(C)(C)C)cc3)C(C)(C)c3cc5c(cc3-4)C(C)(C)CCC5(C)C)c3c1n2-c1cc2cc(-c4ccccc4)oc2cc1[B]3
InChIInChI=1S/C68H64BN2O/c1-12-40-18-16-17-21-45(40)48-35-59-52(30-39(48)2)47-27-26-46(63-64(47)71(59)60-31-42-32-61(41-19-14-13-15-20-41)72-62(42)38-57(60)69-63)51-33-49-50-34-55-56(67(8,9)29-28-66(55,6)7)36-53(50)68(10,11)54(49)37-58(51)70-44-24-22-43(23-25-44)65(3,4)5/h13-27,30-38,70H,12,28-29H2,1-11H3
InChIKeyUVKPPMSLUQQXJV-UHFFFAOYSA-N
MW936.08 g/mol
LogP17.07
Rot. Bonds6

About CID 174122550

CID 174122550 (PubChem CID 174122550) has the molecular formula C68H64BN2O and a molecular weight of 936.08 g/mol.

Molecular Properties

Compound NameCID 174122550
PubChem CID174122550
Molecular FormulaC68H64BN2O
Molecular Weight936.08 g/mol
Exact Mass935.51
IUPAC Name—
SMILESCCc1ccccc1-c1cc2c(cc1C)c1ccc(-c3cc4c(cc3Nc3ccc(C(C)(C)C)cc3)C(C)(C)c3cc5c(cc3-4)C(C)(C)CCC5(C)C)c3c1n2-c1cc2cc(-c4ccccc4)oc2cc1[B]3
InChIInChI=1S/C68H64BN2O/c1-12-40-18-16-17-21-45(40)48-35-59-52(30-39(48)2)47-27-26-46(63-64(47)71(59)60-31-42-32-61(41-19-14-13-15-20-41)72-62(42)38-57(60)69-63)51-33-49-50-34-55-56(67(8,9)29-28-66(55,6)7)36-53(50)68(10,11)54(49)37-58(51)70-44-24-22-43(23-25-44)65(3,4)5/h13-27,30-38,70H,12,28-29H2,1-11H3
InChIKeyUVKPPMSLUQQXJV-UHFFFAOYSA-N
XLogP17.07
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.08
LogP ≤ 517.07
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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CID 174122063
CID 174114845
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CID 174122267
CID 174121923
CID 174121923
CID 174119428
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Frequently Asked Questions

What is the IUPAC name of CID 174122550?
The IUPAC name of CID 174122550 (CID 174122550) is not available.
What is the SMILES notation for CID 174122550?
The canonical SMILES for CID 174122550 is CCc1ccccc1-c1cc2c(cc1C)c1ccc(-c3cc4c(cc3Nc3ccc(C(C)(C)C)cc3)C(C)(C)c3cc5c(cc3-4)C(C)(C)CCC5(C)C)c3c1n2-c1cc2cc(-c4ccccc4)oc2cc1[B]3.
What is the InChIKey of CID 174122550?
The InChIKey is UVKPPMSLUQQXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64BN2O/c1-12-40-18-16-17-21-45(40)48-35-59-52(30-39(48)2)47-27-26-46(63-64(47)71(59)60-31-42-32-61(41-19-14-13-15-20-41)72-62(42)38-57(60)69-63)51-33-49-50-34-55-56(67(8,9)29-28-66(55,6)7)36-53(50)68(10,11)54(49)37-58(51)70-44-24-22-43(23-25-44)65(3,4)5/h13-27,30-38,70H,12,28-29H2,1-11H3.
What are the key properties of CID 174122550?
CID 174122550 has a molecular weight of 936.08 g/mol, XLogP of 17.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122550 is sourced from PubChem (CID 174122550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).