CID 174072775

C45H18B11N3O — CID 174072775

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c3c2oc2c([B])c([B])c([B])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c23)c([B])c1[B]
InChIInChI=1S/C45H18B11N3O/c46-30-26(31(47)37(53)39(55)36(30)52)28-33(49)35(51)32(48)27-25-29(34(50)38(54)40(56)42(25)60-41(27)28)45-58-43(23-15-11-21(12-16-23)19-7-3-1-4-8-19)57-44(59-45)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H
InChIKeyWFEMJTODBYYYDE-UHFFFAOYSA-N
MW735.59 g/mol
LogP-1.50
Rot. Bonds6

About CID 174072775

CID 174072775 (PubChem CID 174072775) has the molecular formula C45H18B11N3O and a molecular weight of 735.59 g/mol.

Molecular Properties

Compound NameCID 174072775
PubChem CID174072775
Molecular FormulaC45H18B11N3O
Molecular Weight735.59 g/mol
Exact Mass737.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c3c2oc2c([B])c([B])c([B])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c23)c([B])c1[B]
InChIInChI=1S/C45H18B11N3O/c46-30-26(31(47)37(53)39(55)36(30)52)28-33(49)35(51)32(48)27-25-29(34(50)38(54)40(56)42(25)60-41(27)28)45-58-43(23-15-11-21(12-16-23)19-7-3-1-4-8-19)57-44(59-45)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H
InChIKeyWFEMJTODBYYYDE-UHFFFAOYSA-N
XLogP-1.50
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.59
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174072754
CID 174072754
CID 174073098
CID 174073098
CID 174073256
CID 174073256
CID 174072808
CID 174072808
CID 174073264
CID 174073264
CID 174072998
CID 174072998
CID 174112354
CID 174112354
CID 174134250
CID 174134250
CID 174134417
CID 174134417
CID 174133972
CID 174133972
CID 174074952
CID 174074952
CID 174072821
CID 174072821

Frequently Asked Questions

What is the IUPAC name of CID 174072775?
The IUPAC name of CID 174072775 (CID 174072775) is not available.
What is the SMILES notation for CID 174072775?
The canonical SMILES for CID 174072775 is [B]c1c([B])c([B])c(-c2c([B])c([B])c([B])c3c2oc2c([B])c([B])c([B])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c23)c([B])c1[B].
What is the InChIKey of CID 174072775?
The InChIKey is WFEMJTODBYYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B11N3O/c46-30-26(31(47)37(53)39(55)36(30)52)28-33(49)35(51)32(48)27-25-29(34(50)38(54)40(56)42(25)60-41(27)28)45-58-43(23-15-11-21(12-16-23)19-7-3-1-4-8-19)57-44(59-45)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H.
What are the key properties of CID 174072775?
CID 174072775 has a molecular weight of 735.59 g/mol, XLogP of -1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072775 is sourced from PubChem (CID 174072775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).