CID 174072424

C51H26B5N5O — CID 174072424

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3cccc4c3oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)nc(-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C51H26B5N5O/c52-43-42(44(53)46(55)47(56)45(43)54)50-57-49(58-51(59-50)61-36-20-8-5-14-29(36)30-15-6-9-21-37(30)61)34-18-10-17-33-41-38(22-11-23-40(41)62-48(33)34)60-35-19-7-4-16-31(35)32-25-24-28(26-39(32)60)27-12-2-1-3-13-27/h1-26H
InChIKeyYWUASYFQFDZKAV-UHFFFAOYSA-N
MW778.86 g/mol
LogP6.94
Rot. Bonds5

About CID 174072424

CID 174072424 (PubChem CID 174072424) has the molecular formula C51H26B5N5O and a molecular weight of 778.86 g/mol.

Molecular Properties

Compound NameCID 174072424
PubChem CID174072424
Molecular FormulaC51H26B5N5O
Molecular Weight778.86 g/mol
Exact Mass779.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3cccc4c3oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)nc(-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C51H26B5N5O/c52-43-42(44(53)46(55)47(56)45(43)54)50-57-49(58-51(59-50)61-36-20-8-5-14-29(36)30-15-6-9-21-37(30)61)34-18-10-17-33-41-38(22-11-23-40(41)62-48(33)34)60-35-19-7-4-16-31(35)32-25-24-28(26-39(32)60)27-12-2-1-3-13-27/h1-26H
InChIKeyYWUASYFQFDZKAV-UHFFFAOYSA-N
XLogP6.94
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 174045542
CID 174045542
CID 174101635
CID 174101635
9-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(3-phenylphenyl)carbazole
CID 142377722
CID 174072563
CID 174072563
CID 174045503
CID 174045503
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzofuran-1-yl]carbazole
CID 169011472
CID 174073672
CID 174073672
CID 174071450
CID 174071450
2,6-diphenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 146333950
9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)carbazole
CID 142377731
5-[6-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 163680086
9-[5-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]carbazole
CID 164834991

Frequently Asked Questions

What is the IUPAC name of CID 174072424?
The IUPAC name of CID 174072424 (CID 174072424) is not available.
What is the SMILES notation for CID 174072424?
The canonical SMILES for CID 174072424 is [B]c1c([B])c([B])c(-c2nc(-c3cccc4c3oc3cccc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c34)nc(-n3c4ccccc4c4ccccc43)n2)c([B])c1[B].
What is the InChIKey of CID 174072424?
The InChIKey is YWUASYFQFDZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B5N5O/c52-43-42(44(53)46(55)47(56)45(43)54)50-57-49(58-51(59-50)61-36-20-8-5-14-29(36)30-15-6-9-21-37(30)61)34-18-10-17-33-41-38(22-11-23-40(41)62-48(33)34)60-35-19-7-4-16-31(35)32-25-24-28(26-39(32)60)27-12-2-1-3-13-27/h1-26H.
What are the key properties of CID 174072424?
CID 174072424 has a molecular weight of 778.86 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072424 is sourced from PubChem (CID 174072424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).