CID 174124422

C52H40BN2O3 — CID 174124422

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C52H40BN2O3/c1-51(2,3)28-15-18-30(19-16-28)54-40-26-45-37(31-11-7-9-13-42(31)56-45)24-35(40)33-20-21-34-36-25-38-32-12-8-10-14-43(32)57-46(38)27-41(36)55-48(34)47(33)53-50-49(55)39-23-29(52(4,5)6)17-22-44(39)58-50/h7-27,54H,1-6H3
InChIKeyKAEVWWAKYMJUOR-UHFFFAOYSA-N
MW751.72 g/mol
LogP13.30
Rot. Bonds3

About CID 174124422

CID 174124422 (PubChem CID 174124422) has the molecular formula C52H40BN2O3 and a molecular weight of 751.72 g/mol.

Molecular Properties

Compound NameCID 174124422
PubChem CID174124422
Molecular FormulaC52H40BN2O3
Molecular Weight751.72 g/mol
Exact Mass751.31
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C52H40BN2O3/c1-51(2,3)28-15-18-30(19-16-28)54-40-26-45-37(31-11-7-9-13-42(31)56-45)24-35(40)33-20-21-34-36-25-38-32-12-8-10-14-43(32)57-46(38)27-41(36)55-48(34)47(33)53-50-49(55)39-23-29(52(4,5)6)17-22-44(39)58-50/h7-27,54H,1-6H3
InChIKeyKAEVWWAKYMJUOR-UHFFFAOYSA-N
XLogP13.30
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.72
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174124670
CID 174124668
CID 174124668
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CID 174123026
CID 174125457
CID 174125457
CID 174124117
CID 174124117
CID 174122499
CID 174122499
CID 174122238
CID 174122238
CID 174124234
CID 174124234
CID 174122468
CID 174122468
CID 174122955
CID 174122955
CID 174127822
CID 174127822
CID 174122455
CID 174122455

Frequently Asked Questions

What is the IUPAC name of CID 174124422?
The IUPAC name of CID 174124422 (CID 174124422) is not available.
What is the SMILES notation for CID 174124422?
The canonical SMILES for CID 174124422 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1.
What is the InChIKey of CID 174124422?
The InChIKey is KAEVWWAKYMJUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BN2O3/c1-51(2,3)28-15-18-30(19-16-28)54-40-26-45-37(31-11-7-9-13-42(31)56-45)24-35(40)33-20-21-34-36-25-38-32-12-8-10-14-43(32)57-46(38)27-41(36)55-48(34)47(33)53-50-49(55)39-23-29(52(4,5)6)17-22-44(39)58-50/h7-27,54H,1-6H3.
What are the key properties of CID 174124422?
CID 174124422 has a molecular weight of 751.72 g/mol, XLogP of 13.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124422 is sourced from PubChem (CID 174124422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).