CID 174289219

C48H26B5N7 — CID 174289219

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C48H26B5N7/c49-38-37(39(50)41(52)42(53)40(38)51)48-58-45(29-18-8-3-9-19-29)57-47(59-48)33-26-30(24-25-36(33)60-34-22-12-10-20-31(34)32-21-11-13-23-35(32)60)46-55-43(27-14-4-1-5-15-27)54-44(56-46)28-16-6-2-7-17-28/h1-26H
InChIKeyOIPRBXBMDGWWHA-UHFFFAOYSA-N
MW754.85 g/mol
LogP5.12
Rot. Bonds7

About CID 174289219

CID 174289219 (PubChem CID 174289219) has the molecular formula C48H26B5N7 and a molecular weight of 754.85 g/mol.

Molecular Properties

Compound NameCID 174289219
PubChem CID174289219
Molecular FormulaC48H26B5N7
Molecular Weight754.85 g/mol
Exact Mass755.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C48H26B5N7/c49-38-37(39(50)41(52)42(53)40(38)51)48-58-45(29-18-8-3-9-19-29)57-47(59-48)33-26-30(24-25-36(33)60-34-22-12-10-20-31(34)32-21-11-13-23-35(32)60)46-55-43(27-14-4-1-5-15-27)54-44(56-46)28-16-6-2-7-17-28/h1-26H
InChIKeyOIPRBXBMDGWWHA-UHFFFAOYSA-N
XLogP5.12
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 55.12
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 174289350
CID 174289350
CID 174101001
CID 174101001
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
CID 174101045
CID 174101045
CID 174101042
CID 174101042
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 170111574
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 137421301
9-[2-[4-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 139303288
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-fluorophenyl)phenyl]carbazole
CID 138549730
9-[4-carbazol-9-yl-2,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146472254
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162486312

Frequently Asked Questions

What is the IUPAC name of CID 174289219?
The IUPAC name of CID 174289219 (CID 174289219) is not available.
What is the SMILES notation for CID 174289219?
The canonical SMILES for CID 174289219 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B].
What is the InChIKey of CID 174289219?
The InChIKey is OIPRBXBMDGWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26B5N7/c49-38-37(39(50)41(52)42(53)40(38)51)48-58-45(29-18-8-3-9-19-29)57-47(59-48)33-26-30(24-25-36(33)60-34-22-12-10-20-31(34)32-21-11-13-23-35(32)60)46-55-43(27-14-4-1-5-15-27)54-44(56-46)28-16-6-2-7-17-28/h1-26H.
What are the key properties of CID 174289219?
CID 174289219 has a molecular weight of 754.85 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174289219 is sourced from PubChem (CID 174289219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).