CID 174116463

C57H33B5N4O — CID 174116463

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)c5c4oc4ccccc45)c3)n2)c([B])c1[B]
InChIInChI=1S/C57H33B5N4O/c58-49-48(50(59)52(61)53(62)51(49)60)57-64-55(37-15-6-2-7-16-37)63-56(65-57)39-18-12-17-38(33-39)44-32-31-43(47-45-21-10-11-22-46(45)67-54(44)47)36-25-29-42(30-26-36)66(40-19-8-3-9-20-40)41-27-23-35(24-28-41)34-13-4-1-5-14-34/h1-33H
InChIKeyNZRREYKSCCWVCE-UHFFFAOYSA-N
MW843.98 g/mol
LogP9.21
Rot. Bonds9

About CID 174116463

CID 174116463 (PubChem CID 174116463) has the molecular formula C57H33B5N4O and a molecular weight of 843.98 g/mol.

Molecular Properties

Compound NameCID 174116463
PubChem CID174116463
Molecular FormulaC57H33B5N4O
Molecular Weight843.98 g/mol
Exact Mass844.31
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)c5c4oc4ccccc45)c3)n2)c([B])c1[B]
InChIInChI=1S/C57H33B5N4O/c58-49-48(50(59)52(61)53(62)51(49)60)57-64-55(37-15-6-2-7-16-37)63-56(65-57)39-18-12-17-38(33-39)44-32-31-43(47-45-21-10-11-22-46(45)67-54(44)47)36-25-29-42(30-26-36)66(40-19-8-3-9-20-40)41-27-23-35(24-28-41)34-13-4-1-5-14-34/h1-33H
InChIKeyNZRREYKSCCWVCE-UHFFFAOYSA-N
XLogP9.21
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.98
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]phenyl]-N,4-diphenylaniline
CID 166974972
2,4-diphenyl-6-[3-(4-phenyldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 130289437
2-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077854
2-phenyl-4-[7-(4-phenyldibenzofuran-1-yl)dibenzofuran-3-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170206981
2-dibenzofuran-3-yl-4-[4-(4-dibenzofuran-3-yldibenzofuran-1-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077748
CID 174071450
CID 174071450
N-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 166974983
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 170253216
2-(1-dibenzofuran-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155079176
3-(4-dibenzofuran-3-yldibenzofuran-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 153447895
2-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078181
4-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-N,N-diphenylaniline
CID 166974958

Frequently Asked Questions

What is the IUPAC name of CID 174116463?
The IUPAC name of CID 174116463 (CID 174116463) is not available.
What is the SMILES notation for CID 174116463?
The canonical SMILES for CID 174116463 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)c5c4oc4ccccc45)c3)n2)c([B])c1[B].
What is the InChIKey of CID 174116463?
The InChIKey is NZRREYKSCCWVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33B5N4O/c58-49-48(50(59)52(61)53(62)51(49)60)57-64-55(37-15-6-2-7-16-37)63-56(65-57)39-18-12-17-38(33-39)44-32-31-43(47-45-21-10-11-22-46(45)67-54(44)47)36-25-29-42(30-26-36)66(40-19-8-3-9-20-40)41-27-23-35(24-28-41)34-13-4-1-5-14-34/h1-33H.
What are the key properties of CID 174116463?
CID 174116463 has a molecular weight of 843.98 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174116463 is sourced from PubChem (CID 174116463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).