CID 174096675

C51H26B6N4O — CID 174096675

IUPAC—
SMILES[B]c1cc([B])c2c(c1[B])c1c([B])c([B])cc([B])c1n2-c1cc(-c2cccc(-c3ccccc3)c2)c2oc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c1
InChIInChI=1S/C51H26B6N4O/c52-37-25-39(54)46-42(44(37)56)43-45(57)38(53)26-40(55)47(43)61(46)33-23-35(31-18-10-17-30(21-31)27-11-4-1-5-12-27)48-36(24-33)34-20-19-32(22-41(34)62-48)51-59-49(28-13-6-2-7-14-28)58-50(60-51)29-15-8-3-9-16-29/h1-26H
InChIKeyCGFFLAGUHHJAAN-UHFFFAOYSA-N
MW775.67 g/mol
LogP5.97
Rot. Bonds6

About CID 174096675

CID 174096675 (PubChem CID 174096675) has the molecular formula C51H26B6N4O and a molecular weight of 775.67 g/mol.

Molecular Properties

Compound NameCID 174096675
PubChem CID174096675
Molecular FormulaC51H26B6N4O
Molecular Weight775.67 g/mol
Exact Mass776.27
IUPAC Name—
SMILES[B]c1cc([B])c2c(c1[B])c1c([B])c([B])cc([B])c1n2-c1cc(-c2cccc(-c3ccccc3)c2)c2oc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c1
InChIInChI=1S/C51H26B6N4O/c52-37-25-39(54)46-42(44(37)56)43-45(57)38(53)26-40(55)47(43)61(46)33-23-35(31-18-10-17-30(21-31)27-11-4-1-5-12-27)48-36(24-33)34-20-19-32(22-41(34)62-48)51-59-49(28-13-6-2-7-14-28)58-50(60-51)29-15-8-3-9-16-29/h1-26H
InChIKeyCGFFLAGUHHJAAN-UHFFFAOYSA-N
XLogP5.97
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174096675 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174096545
CID 174096545
CID 174101611
CID 174101611
2,4-diphenyl-6-[7-[4-(3-phenylphenyl)dibenzofuran-2-yl]dibenzofuran-3-yl]-1,3,5-triazine
CID 170378711
2-phenyl-4-[7-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170378592
1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole
CID 169007885
2-phenyl-4-(4-phenylphenyl)-6-[3-[9-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-1,3,5-triazine
CID 176817791
9-[7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole
CID 166495859
9-[4-phenyl-7-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 170078239
9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole
CID 169007877
9-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzofuran-2-yl]carbazole
CID 166495942
2-phenyl-4-(7-phenyldibenzofuran-3-yl)-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155477108
2,4-diphenyl-6-[7-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 166953095

Frequently Asked Questions

What is the IUPAC name of CID 174096675?
The IUPAC name of CID 174096675 (CID 174096675) is not available.
What is the SMILES notation for CID 174096675?
The canonical SMILES for CID 174096675 is [B]c1cc([B])c2c(c1[B])c1c([B])c([B])cc([B])c1n2-c1cc(-c2cccc(-c3ccccc3)c2)c2oc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c2c1.
What is the InChIKey of CID 174096675?
The InChIKey is CGFFLAGUHHJAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B6N4O/c52-37-25-39(54)46-42(44(37)56)43-45(57)38(53)26-40(55)47(43)61(46)33-23-35(31-18-10-17-30(21-31)27-11-4-1-5-12-27)48-36(24-33)34-20-19-32(22-41(34)62-48)51-59-49(28-13-6-2-7-14-28)58-50(60-51)29-15-8-3-9-16-29/h1-26H.
What are the key properties of CID 174096675?
CID 174096675 has a molecular weight of 775.67 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096675 is sourced from PubChem (CID 174096675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).