CID 174073588

C46H24B5N3O — CID 174073588

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)cc(-c3cccc4c3oc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc34)n2)c([B])c1[B]
InChIInChI=1S/C46H24B5N3O/c47-40-39(41(48)43(50)44(51)42(40)49)46-52-34(25-10-3-1-4-11-25)24-35(53-46)31-16-9-15-30-33-23-27(19-21-38(33)55-45(30)31)26-18-20-37-32(22-26)29-14-7-8-17-36(29)54(37)28-12-5-2-6-13-28/h1-24H
InChIKeyLLZBPLBQRHZXDA-UHFFFAOYSA-N
MW688.78 g/mol
LogP6.11
Rot. Bonds5

About CID 174073588

CID 174073588 (PubChem CID 174073588) has the molecular formula C46H24B5N3O and a molecular weight of 688.78 g/mol.

Molecular Properties

Compound NameCID 174073588
PubChem CID174073588
Molecular FormulaC46H24B5N3O
Molecular Weight688.78 g/mol
Exact Mass689.24
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)cc(-c3cccc4c3oc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc34)n2)c([B])c1[B]
InChIInChI=1S/C46H24B5N3O/c47-40-39(41(48)43(50)44(51)42(40)49)46-52-34(25-10-3-1-4-11-25)24-35(53-46)31-16-9-15-30-33-23-27(19-21-38(33)55-45(30)31)26-18-20-37-32(22-26)29-14-7-8-17-36(29)54(37)28-12-5-2-6-13-28/h1-24H
InChIKeyLLZBPLBQRHZXDA-UHFFFAOYSA-N
XLogP6.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451963
3-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118153906
CID 162733250
CID 162733250
3-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(4-dibenzofuran-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine;9-[4-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 159354385
CID 174072563
CID 174072563
CID 174103354
CID 174103354
CID 174072136
CID 174072136
CID 174071924
CID 174071924
3-(5-dibenzofuran-2-ylnaphthalen-1-yl)-9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazole;3-(5-dibenzofuran-4-ylnaphthalen-1-yl)-9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazole;3-(5-dibenzofuran-2-ylnaphthalen-1-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 159689631
9-phenyl-3-[3-(6-phenyldibenzofuran-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492344
3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 146620661
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 161237045

Frequently Asked Questions

What is the IUPAC name of CID 174073588?
The IUPAC name of CID 174073588 (CID 174073588) is not available.
What is the SMILES notation for CID 174073588?
The canonical SMILES for CID 174073588 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)cc(-c3cccc4c3oc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc34)n2)c([B])c1[B].
What is the InChIKey of CID 174073588?
The InChIKey is LLZBPLBQRHZXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24B5N3O/c47-40-39(41(48)43(50)44(51)42(40)49)46-52-34(25-10-3-1-4-11-25)24-35(53-46)31-16-9-15-30-33-23-27(19-21-38(33)55-45(30)31)26-18-20-37-32(22-26)29-14-7-8-17-36(29)54(37)28-12-5-2-6-13-28/h1-24H.
What are the key properties of CID 174073588?
CID 174073588 has a molecular weight of 688.78 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073588 is sourced from PubChem (CID 174073588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).