CID 174115151

C47H40BN2O — CID 174115151

IUPAC—
SMILESCc1cc(-c2ccccc2Nc2ccc3c(c2)C(C)(C)CCC3(C)C)c2c3c1c1ccccc1n3-c1cc3oc(-c4ccccc4)cc3cc1[B]2
InChIInChI=1S/C47H40BN2O/c1-28-23-34(32-15-9-11-17-38(32)49-31-19-20-35-36(26-31)47(4,5)22-21-46(35,2)3)44-45-43(28)33-16-10-12-18-39(33)50(45)40-27-42-30(24-37(40)48-44)25-41(51-42)29-13-7-6-8-14-29/h6-20,23-27,49H,21-22H2,1-5H3
InChIKeySLIVMSGFLUZZAT-UHFFFAOYSA-N
MW659.66 g/mol
LogP11.23
Rot. Bonds4

About CID 174115151

CID 174115151 (PubChem CID 174115151) has the molecular formula C47H40BN2O and a molecular weight of 659.66 g/mol.

Molecular Properties

Compound NameCID 174115151
PubChem CID174115151
Molecular FormulaC47H40BN2O
Molecular Weight659.66 g/mol
Exact Mass659.32
IUPAC Name—
SMILESCc1cc(-c2ccccc2Nc2ccc3c(c2)C(C)(C)CCC3(C)C)c2c3c1c1ccccc1n3-c1cc3oc(-c4ccccc4)cc3cc1[B]2
InChIInChI=1S/C47H40BN2O/c1-28-23-34(32-15-9-11-17-38(32)49-31-19-20-35-36(26-31)47(4,5)22-21-46(35,2)3)44-45-43(28)33-16-10-12-18-39(33)50(45)40-27-42-30(24-37(40)48-44)25-41(51-42)29-13-7-6-8-14-29/h6-20,23-27,49H,21-22H2,1-5H3
InChIKeySLIVMSGFLUZZAT-UHFFFAOYSA-N
XLogP11.23
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 511.23
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

CID 174114849
CID 174114849
CID 174114845
CID 174114845
CID 174113883
CID 174113883
CID 174113421
CID 174113421
CID 174113438
CID 174113438
CID 174114922
CID 174114922
CID 174122550
CID 174122550
CID 174113646
CID 174113646
CID 174113633
CID 174113633
CID 174114373
CID 174114373
CID 174114952
CID 174114952
CID 174115255
CID 174115255

Frequently Asked Questions

What is the IUPAC name of CID 174115151?
The IUPAC name of CID 174115151 (CID 174115151) is not available.
What is the SMILES notation for CID 174115151?
The canonical SMILES for CID 174115151 is Cc1cc(-c2ccccc2Nc2ccc3c(c2)C(C)(C)CCC3(C)C)c2c3c1c1ccccc1n3-c1cc3oc(-c4ccccc4)cc3cc1[B]2.
What is the InChIKey of CID 174115151?
The InChIKey is SLIVMSGFLUZZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40BN2O/c1-28-23-34(32-15-9-11-17-38(32)49-31-19-20-35-36(26-31)47(4,5)22-21-46(35,2)3)44-45-43(28)33-16-10-12-18-39(33)50(45)40-27-42-30(24-37(40)48-44)25-41(51-42)29-13-7-6-8-14-29/h6-20,23-27,49H,21-22H2,1-5H3.
What are the key properties of CID 174115151?
CID 174115151 has a molecular weight of 659.66 g/mol, XLogP of 11.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115151 is sourced from PubChem (CID 174115151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).