CID 174114922

C43H29BN3O — CID 174114922

IUPAC—
SMILESCc1ccc(Nc2ccccc2-c2cc(C)c3c4cc5ccccc5cc4n4c3c2[B]c2cc3oc(-c5ccccc5)nc3cc2-4)cc1
InChIInChI=1S/C43H29BN3O/c1-25-16-18-30(19-17-25)45-35-15-9-8-14-31(35)32-20-26(2)40-33-21-28-12-6-7-13-29(28)22-37(33)47-38-24-36-39(23-34(38)44-41(32)42(40)47)48-43(46-36)27-10-4-3-5-11-27/h3-24,45H,1-2H3
InChIKeyKACYMBTVSNCVKM-UHFFFAOYSA-N
MW614.54 g/mol
LogP9.74
Rot. Bonds4

About CID 174114922

CID 174114922 (PubChem CID 174114922) has the molecular formula C43H29BN3O and a molecular weight of 614.54 g/mol.

Molecular Properties

Compound NameCID 174114922
PubChem CID174114922
Molecular FormulaC43H29BN3O
Molecular Weight614.54 g/mol
Exact Mass614.24
IUPAC Name—
SMILESCc1ccc(Nc2ccccc2-c2cc(C)c3c4cc5ccccc5cc4n4c3c2[B]c2cc3oc(-c5ccccc5)nc3cc2-4)cc1
InChIInChI=1S/C43H29BN3O/c1-25-16-18-30(19-17-25)45-35-15-9-8-14-31(35)32-20-26(2)40-33-21-28-12-6-7-13-29(28)22-37(33)47-38-24-36-39(23-34(38)44-41(32)42(40)47)48-43(46-36)27-10-4-3-5-11-27/h3-24,45H,1-2H3
InChIKeyKACYMBTVSNCVKM-UHFFFAOYSA-N
XLogP9.74
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 59.74
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

CID 174114952
CID 174114952
CID 174114845
CID 174114845
CID 174115151
CID 174115151
CID 174131617
CID 174131617
CID 174113883
CID 174113883
CID 174114204
CID 174114204
CID 174113746
CID 174113746
CID 174114295
CID 174114295
CID 174113438
CID 174113438
CID 174114150
CID 174114150
CID 174113633
CID 174113633
CID 174114373
CID 174114373

Frequently Asked Questions

What is the IUPAC name of CID 174114922?
The IUPAC name of CID 174114922 (CID 174114922) is not available.
What is the SMILES notation for CID 174114922?
The canonical SMILES for CID 174114922 is Cc1ccc(Nc2ccccc2-c2cc(C)c3c4cc5ccccc5cc4n4c3c2[B]c2cc3oc(-c5ccccc5)nc3cc2-4)cc1.
What is the InChIKey of CID 174114922?
The InChIKey is KACYMBTVSNCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN3O/c1-25-16-18-30(19-17-25)45-35-15-9-8-14-31(35)32-20-26(2)40-33-21-28-12-6-7-13-29(28)22-37(33)47-38-24-36-39(23-34(38)44-41(32)42(40)47)48-43(46-36)27-10-4-3-5-11-27/h3-24,45H,1-2H3.
What are the key properties of CID 174114922?
CID 174114922 has a molecular weight of 614.54 g/mol, XLogP of 9.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114922 is sourced from PubChem (CID 174114922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).