CID 174074713

C47H41B2N2 — CID 174074713

IUPAC—
SMILESC=BCc1cc(-c2cccc3c2Nc2ccccc2C3(c2ccccc2)c2ccccc2)c2c(c1)N1c3c(cccc3C3(C)CCCCC13C)[B]2
InChIInChI=1S/C47H41B2N2/c1-45-26-12-13-27-46(45,2)51-41-29-31(30-48-3)28-35(42(41)49-39-24-15-23-38(45)44(39)51)34-20-14-22-37-43(34)50-40-25-11-10-21-36(40)47(37,32-16-6-4-7-17-32)33-18-8-5-9-19-33/h4-11,14-25,28-29,50H,3,12-13,26-27,30H2,1-2H3
InChIKeyUHDGBYVTSVXUPZ-UHFFFAOYSA-N
MW655.48 g/mol
LogP9.14
Rot. Bonds5

About CID 174074713

CID 174074713 (PubChem CID 174074713) has the molecular formula C47H41B2N2 and a molecular weight of 655.48 g/mol.

Molecular Properties

Compound NameCID 174074713
PubChem CID174074713
Molecular FormulaC47H41B2N2
Molecular Weight655.48 g/mol
Exact Mass655.35
IUPAC Name—
SMILESC=BCc1cc(-c2cccc3c2Nc2ccccc2C3(c2ccccc2)c2ccccc2)c2c(c1)N1c3c(cccc3C3(C)CCCCC13C)[B]2
InChIInChI=1S/C47H41B2N2/c1-45-26-12-13-27-46(45,2)51-41-29-31(30-48-3)28-35(42(41)49-39-24-15-23-38(45)44(39)51)34-20-14-22-37-43(34)50-40-25-11-10-21-36(40)47(37,32-16-6-4-7-17-32)33-18-8-5-9-19-33/h4-11,14-25,28-29,50H,3,12-13,26-27,30H2,1-2H3
InChIKeyUHDGBYVTSVXUPZ-UHFFFAOYSA-N
XLogP9.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.48
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 174074713?
The IUPAC name of CID 174074713 (CID 174074713) is not available.
What is the SMILES notation for CID 174074713?
The canonical SMILES for CID 174074713 is C=BCc1cc(-c2cccc3c2Nc2ccccc2C3(c2ccccc2)c2ccccc2)c2c(c1)N1c3c(cccc3C3(C)CCCCC13C)[B]2.
What is the InChIKey of CID 174074713?
The InChIKey is UHDGBYVTSVXUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41B2N2/c1-45-26-12-13-27-46(45,2)51-41-29-31(30-48-3)28-35(42(41)49-39-24-15-23-38(45)44(39)51)34-20-14-22-37-43(34)50-40-25-11-10-21-36(40)47(37,32-16-6-4-7-17-32)33-18-8-5-9-19-33/h4-11,14-25,28-29,50H,3,12-13,26-27,30H2,1-2H3.
What are the key properties of CID 174074713?
CID 174074713 has a molecular weight of 655.48 g/mol, XLogP of 9.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074713 is sourced from PubChem (CID 174074713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).