CID 178110464

C57H26B5N3O4 — CID 178110464

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3cccc4oc5ccc(-c6ccc7c(c6)oc6ccccc67)cc5c34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)oc6ccccc67)cc5c34)n2)c([B])c1[B]
InChIInChI=1S/C57H26B5N3O4/c58-50-49(51(59)53(61)54(62)52(50)60)57-64-55(35-9-5-13-43-47(35)37-23-27(17-21-41(37)66-43)29-15-19-33-31-7-1-3-11-39(31)68-45(33)25-29)63-56(65-57)36-10-6-14-44-48(36)38-24-28(18-22-42(38)67-44)30-16-20-34-32-8-2-4-12-40(32)69-46(34)26-30/h1-26H
InChIKeyYOGFGBVRSBMJHP-UHFFFAOYSA-N
MW870.91 g/mol
LogP9.77
Rot. Bonds5

About CID 178110464

CID 178110464 (PubChem CID 178110464) has the molecular formula C57H26B5N3O4 and a molecular weight of 870.91 g/mol.

Molecular Properties

Compound NameCID 178110464
PubChem CID178110464
Molecular FormulaC57H26B5N3O4
Molecular Weight870.91 g/mol
Exact Mass871.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3cccc4oc5ccc(-c6ccc7c(c6)oc6ccccc67)cc5c34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)oc6ccccc67)cc5c34)n2)c([B])c1[B]
InChIInChI=1S/C57H26B5N3O4/c58-50-49(51(59)53(61)54(62)52(50)60)57-64-55(35-9-5-13-43-47(35)37-23-27(17-21-41(37)66-43)29-15-19-33-31-7-1-3-11-39(31)68-45(33)25-29)63-56(65-57)36-10-6-14-44-48(36)38-24-28(18-22-42(38)67-44)30-16-20-34-32-8-2-4-12-40(32)69-46(34)26-30/h1-26H
InChIKeyYOGFGBVRSBMJHP-UHFFFAOYSA-N
XLogP9.77
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 174102570
CID 174102570
2-dibenzofuran-2-yl-4,6-bis(7-dibenzofuran-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 156522941
CID 174072242
CID 174072242
2-dibenzofuran-3-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 140946348
CID 162733250
CID 162733250
2,4-bis(7-dibenzofuran-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 156522936
CID 174073326
CID 174073326
CID 174104072
CID 174104072
CID 176917239
CID 176917239
2-(8-dibenzofuran-3-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166742625
2-dibenzofuran-1-yl-4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-6-triphenylen-1-yl-1,3,5-triazine
CID 168908516
2-dibenzofuran-2-yl-4-(8-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837471

Frequently Asked Questions

What is the IUPAC name of CID 178110464?
The IUPAC name of CID 178110464 (CID 178110464) is not available.
What is the SMILES notation for CID 178110464?
The canonical SMILES for CID 178110464 is [B]c1c([B])c([B])c(-c2nc(-c3cccc4oc5ccc(-c6ccc7c(c6)oc6ccccc67)cc5c34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)oc6ccccc67)cc5c34)n2)c([B])c1[B].
What is the InChIKey of CID 178110464?
The InChIKey is YOGFGBVRSBMJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H26B5N3O4/c58-50-49(51(59)53(61)54(62)52(50)60)57-64-55(35-9-5-13-43-47(35)37-23-27(17-21-41(37)66-43)29-15-19-33-31-7-1-3-11-39(31)68-45(33)25-29)63-56(65-57)36-10-6-14-44-48(36)38-24-28(18-22-42(38)67-44)30-16-20-34-32-8-2-4-12-40(32)69-46(34)26-30/h1-26H.
What are the key properties of CID 178110464?
CID 178110464 has a molecular weight of 870.91 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178110464 is sourced from PubChem (CID 178110464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).