CID 174134417

C43H15B12N3O — CID 174134417

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3c(oc4c([B])c5c([B])c([B])c([B])c([B])c5c([B])c43)c2[B])c([B])c1[B]
InChIInChI=1S/C43H15B12N3O/c44-27-21(23-29(46)34(51)38(55)35(52)30(23)47)15-20(22-26-28(45)24-25(33(50)40(26)59-39(22)27)32(49)37(54)36(53)31(24)48)16-11-13-19(14-12-16)43-57-41(17-7-3-1-4-8-17)56-42(58-43)18-9-5-2-6-10-18/h1-15H
InChIKeyPBXOFQXPNUFHSP-UHFFFAOYSA-N
MW719.36 g/mol
LogP-3.22
Rot. Bonds5

About CID 174134417

CID 174134417 (PubChem CID 174134417) has the molecular formula C43H15B12N3O and a molecular weight of 719.36 g/mol.

Molecular Properties

Compound NameCID 174134417
PubChem CID174134417
Molecular FormulaC43H15B12N3O
Molecular Weight719.36 g/mol
Exact Mass721.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3c(oc4c([B])c5c([B])c([B])c([B])c([B])c5c([B])c43)c2[B])c([B])c1[B]
InChIInChI=1S/C43H15B12N3O/c44-27-21(23-29(46)34(51)38(55)35(52)30(23)47)15-20(22-26-28(45)24-25(33(50)40(26)59-39(22)27)32(49)37(54)36(53)31(24)48)16-11-13-19(14-12-16)43-57-41(17-7-3-1-4-8-17)56-42(58-43)18-9-5-2-6-10-18/h1-15H
InChIKeyPBXOFQXPNUFHSP-UHFFFAOYSA-N
XLogP-3.22
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.36
LogP ≤ 5-3.22
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
CID 174073256
CID 174072808
CID 174072808
CID 174072775
CID 174072775
CID 174112354
CID 174112354
CID 174134250
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CID 174074952
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CID 174133972
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CID 174071450

Frequently Asked Questions

What is the IUPAC name of CID 174134417?
The IUPAC name of CID 174134417 (CID 174134417) is not available.
What is the SMILES notation for CID 174134417?
The canonical SMILES for CID 174134417 is [B]c1c([B])c([B])c(-c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3c(oc4c([B])c5c([B])c([B])c([B])c([B])c5c([B])c43)c2[B])c([B])c1[B].
What is the InChIKey of CID 174134417?
The InChIKey is PBXOFQXPNUFHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H15B12N3O/c44-27-21(23-29(46)34(51)38(55)35(52)30(23)47)15-20(22-26-28(45)24-25(33(50)40(26)59-39(22)27)32(49)37(54)36(53)31(24)48)16-11-13-19(14-12-16)43-57-41(17-7-3-1-4-8-17)56-42(58-43)18-9-5-2-6-10-18/h1-15H.
What are the key properties of CID 174134417?
CID 174134417 has a molecular weight of 719.36 g/mol, XLogP of -3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134417 is sourced from PubChem (CID 174134417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).