CID 174101121

C45H23B5N4O — CID 174101121

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-n6c7ccccc7c7ccccc76)ccc45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)24-17-19-26(20-18-24)44-51-43(25-9-2-1-3-10-25)52-45(53-44)32-14-8-13-31-30-22-21-27(23-35(30)55-42(31)32)54-33-15-6-4-11-28(33)29-12-5-7-16-34(29)54/h1-23H
InChIKeyQAKHSHKDGKMFQN-UHFFFAOYSA-N
MW689.77 g/mol
LogP5.51
Rot. Bonds5

About CID 174101121

CID 174101121 (PubChem CID 174101121) has the molecular formula C45H23B5N4O and a molecular weight of 689.77 g/mol.

Molecular Properties

Compound NameCID 174101121
PubChem CID174101121
Molecular FormulaC45H23B5N4O
Molecular Weight689.77 g/mol
Exact Mass690.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-n6c7ccccc7c7ccccc76)ccc45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)24-17-19-26(20-18-24)44-51-43(25-9-2-1-3-10-25)52-45(53-44)32-14-8-13-31-30-22-21-27(23-35(30)55-42(31)32)54-33-15-6-4-11-28(33)29-12-5-7-16-34(29)54/h1-23H
InChIKeyQAKHSHKDGKMFQN-UHFFFAOYSA-N
XLogP5.51
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 55.51
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

CID 174103354
CID 174103354
CID 174071924
CID 174071924
12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-11-phenylindolo[2,3-a]carbazole
CID 169059257
CID 174073416
CID 174073416
9-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170534619
CID 174104051
CID 174104051
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]carbazole
CID 167549147
9-[7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]dibenzothiophen-3-yl]carbazole
CID 169010650
CID 174101241
CID 174101241
1,2,3,4,5,6,7,8-octadeuterio-9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 169059329
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)-[1]benzofuro[3,2-b]carbazole
CID 163452922
3-carbazol-9-yl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)chromeno[2,3-b]xanthene-7,14-dione
CID 164765324

Frequently Asked Questions

What is the IUPAC name of CID 174101121?
The IUPAC name of CID 174101121 (CID 174101121) is not available.
What is the SMILES notation for CID 174101121?
The canonical SMILES for CID 174101121 is [B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-n6c7ccccc7c7ccccc76)ccc45)n3)cc2)c([B])c1[B].
What is the InChIKey of CID 174101121?
The InChIKey is QAKHSHKDGKMFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23B5N4O/c46-37-36(38(47)40(49)41(50)39(37)48)24-17-19-26(20-18-24)44-51-43(25-9-2-1-3-10-25)52-45(53-44)32-14-8-13-31-30-22-21-27(23-35(30)55-42(31)32)54-33-15-6-4-11-28(33)29-12-5-7-16-34(29)54/h1-23H.
What are the key properties of CID 174101121?
CID 174101121 has a molecular weight of 689.77 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101121 is sourced from PubChem (CID 174101121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).