CID 174122534

C52H42BN2O2 — CID 174122534

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3occ(-c5ccccc5)c3cc2-4)cc1
InChIInChI=1S/C52H42BN2O2/c1-51(2,3)31-16-19-33(20-17-31)54-43-23-18-32(52(4,5)6)24-37(43)35-21-22-36-38-27-48-39(34-14-10-11-15-46(34)57-48)25-44(38)55-45-26-40-41(30-12-8-7-9-13-30)29-56-47(40)28-42(45)53-49(35)50(36)55/h7-29,54H,1-6H3
InChIKeyMEPMLYOCJVCQCN-UHFFFAOYSA-N
MW737.73 g/mol
LogP13.07
Rot. Bonds4

About CID 174122534

CID 174122534 (PubChem CID 174122534) has the molecular formula C52H42BN2O2 and a molecular weight of 737.73 g/mol.

Molecular Properties

Compound NameCID 174122534
PubChem CID174122534
Molecular FormulaC52H42BN2O2
Molecular Weight737.73 g/mol
Exact Mass737.33
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3occ(-c5ccccc5)c3cc2-4)cc1
InChIInChI=1S/C52H42BN2O2/c1-51(2,3)31-16-19-33(20-17-31)54-43-23-18-32(52(4,5)6)24-37(43)35-21-22-36-38-27-48-39(34-14-10-11-15-46(34)57-48)25-44(38)55-45-26-40-41(30-12-8-7-9-13-30)29-56-47(40)28-42(45)53-49(35)50(36)55/h7-29,54H,1-6H3
InChIKeyMEPMLYOCJVCQCN-UHFFFAOYSA-N
XLogP13.07
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.73
LogP ≤ 513.07
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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CID 174122955
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CID 174131617
CID 174131617
CID 174122455
CID 174122455
CID 174122668
CID 174122668
CID 174123026
CID 174123026
CID 174122267
CID 174122267
CID 174124422
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CID 174127687

Frequently Asked Questions

What is the IUPAC name of CID 174122534?
The IUPAC name of CID 174122534 (CID 174122534) is not available.
What is the SMILES notation for CID 174122534?
The canonical SMILES for CID 174122534 is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3occ(-c5ccccc5)c3cc2-4)cc1.
What is the InChIKey of CID 174122534?
The InChIKey is MEPMLYOCJVCQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN2O2/c1-51(2,3)31-16-19-33(20-17-31)54-43-23-18-32(52(4,5)6)24-37(43)35-21-22-36-38-27-48-39(34-14-10-11-15-46(34)57-48)25-44(38)55-45-26-40-41(30-12-8-7-9-13-30)29-56-47(40)28-42(45)53-49(35)50(36)55/h7-29,54H,1-6H3.
What are the key properties of CID 174122534?
CID 174122534 has a molecular weight of 737.73 g/mol, XLogP of 13.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122534 is sourced from PubChem (CID 174122534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).