CID 174072808

C45H18B11N3O — CID 174072808

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3oc4c([B])c([B])c([B])c([B])c4c3c2[B])c([B])c1[B]
InChIInChI=1S/C45H18B11N3O/c46-30-25(26-32(48)35(51)38(54)36(52)33(26)49)31(47)29(41-27(30)28-34(50)37(53)39(55)40(56)42(28)60-41)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
InChIKeyVSIYTVOFPALMTL-UHFFFAOYSA-N
MW735.59 g/mol
LogP-1.50
Rot. Bonds6

About CID 174072808

CID 174072808 (PubChem CID 174072808) has the molecular formula C45H18B11N3O and a molecular weight of 735.59 g/mol.

Molecular Properties

Compound NameCID 174072808
PubChem CID174072808
Molecular FormulaC45H18B11N3O
Molecular Weight735.59 g/mol
Exact Mass737.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3oc4c([B])c([B])c([B])c([B])c4c3c2[B])c([B])c1[B]
InChIInChI=1S/C45H18B11N3O/c46-30-25(26-32(48)35(51)38(54)36(52)33(26)49)31(47)29(41-27(30)28-34(50)37(53)39(55)40(56)42(28)60-41)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
InChIKeyVSIYTVOFPALMTL-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

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CID 174073256
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CID 174072775
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CID 174073264
CID 174072754
CID 174072754
CID 174072998
CID 174072998
CID 174112354
CID 174112354
CID 174134417
CID 174134417
CID 174133972
CID 174133972
CID 174134250
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CID 174041638

Frequently Asked Questions

What is the IUPAC name of CID 174072808?
The IUPAC name of CID 174072808 (CID 174072808) is not available.
What is the SMILES notation for CID 174072808?
The canonical SMILES for CID 174072808 is [B]c1c([B])c([B])c(-c2c([B])c(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3oc4c([B])c([B])c([B])c([B])c4c3c2[B])c([B])c1[B].
What is the InChIKey of CID 174072808?
The InChIKey is VSIYTVOFPALMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18B11N3O/c46-30-25(26-32(48)35(51)38(54)36(52)33(26)49)31(47)29(41-27(30)28-34(50)37(53)39(55)40(56)42(28)60-41)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 174072808?
CID 174072808 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 174072808 is sourced from PubChem (CID 174072808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).