CID 174119886

C59H48BN2O2 — CID 174119886

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)C(C)(C)c3ccccc3-5)c3c2oc2ccccc23)cc1
InChIInChI=1S/C59H48BN2O2/c1-57(2,3)32-21-24-34(25-22-32)61-45-31-50-39(36-16-10-13-19-48(36)63-50)28-40(45)53-54-55-51(52-37-17-11-14-20-49(37)64-56(52)53)41-27-33(58(4,5)6)23-26-46(41)62(55)47-29-38-35-15-9-12-18-42(35)59(7,8)43(38)30-44(47)60-54/h9-31,61H,1-8H3
InChIKeyRHFVGQQWSRHWOY-UHFFFAOYSA-N
MW827.86 g/mol
LogP14.86
Rot. Bonds3

About CID 174119886

CID 174119886 (PubChem CID 174119886) has the molecular formula C59H48BN2O2 and a molecular weight of 827.86 g/mol.

Molecular Properties

Compound NameCID 174119886
PubChem CID174119886
Molecular FormulaC59H48BN2O2
Molecular Weight827.86 g/mol
Exact Mass827.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)C(C)(C)c3ccccc3-5)c3c2oc2ccccc23)cc1
InChIInChI=1S/C59H48BN2O2/c1-57(2,3)32-21-24-34(25-22-32)61-45-31-50-39(36-16-10-13-19-48(36)63-50)28-40(45)53-54-55-51(52-37-17-11-14-20-49(37)64-56(52)53)41-27-33(58(4,5)6)23-26-46(41)62(55)47-29-38-35-15-9-12-18-42(35)59(7,8)43(38)30-44(47)60-54/h9-31,61H,1-8H3
InChIKeyRHFVGQQWSRHWOY-UHFFFAOYSA-N
XLogP14.86
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.86
LogP ≤ 514.86
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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Frequently Asked Questions

What is the IUPAC name of CID 174119886?
The IUPAC name of CID 174119886 (CID 174119886) is not available.
What is the SMILES notation for CID 174119886?
The canonical SMILES for CID 174119886 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)C(C)(C)c3ccccc3-5)c3c2oc2ccccc23)cc1.
What is the InChIKey of CID 174119886?
The InChIKey is RHFVGQQWSRHWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48BN2O2/c1-57(2,3)32-21-24-34(25-22-32)61-45-31-50-39(36-16-10-13-19-48(36)63-50)28-40(45)53-54-55-51(52-37-17-11-14-20-49(37)64-56(52)53)41-27-33(58(4,5)6)23-26-46(41)62(55)47-29-38-35-15-9-12-18-42(35)59(7,8)43(38)30-44(47)60-54/h9-31,61H,1-8H3.
What are the key properties of CID 174119886?
CID 174119886 has a molecular weight of 827.86 g/mol, XLogP of 14.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119886 is sourced from PubChem (CID 174119886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).