CID 170722364

C49H30B5N3O — CID 170722364

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c5c(oc4c3)C=CCC5)nc(C34CCC(c5c(-c6ccccc6)cccc53)c3c(-c5ccccc5)cccc34)n2)c([B])c1[B]
InChIInChI=1S/C49H30B5N3O/c50-41-40(42(51)44(53)45(54)43(41)52)47-55-46(28-21-22-32-31-15-7-8-20-36(31)58-37(32)25-28)56-48(57-47)49-24-23-33(38-29(16-9-18-34(38)49)26-11-3-1-4-12-26)39-30(17-10-19-35(39)49)27-13-5-2-6-14-27/h1-6,8-14,16-22,25,33H,7,15,23-24H2
InChIKeyJVZXENVLHVVWGE-UHFFFAOYSA-N
MW730.86 g/mol
LogP5.79
Rot. Bonds5

About CID 170722364

CID 170722364 (PubChem CID 170722364) has the molecular formula C49H30B5N3O and a molecular weight of 730.86 g/mol.

Molecular Properties

Compound NameCID 170722364
PubChem CID170722364
Molecular FormulaC49H30B5N3O
Molecular Weight730.86 g/mol
Exact Mass731.29
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c5c(oc4c3)C=CCC5)nc(C34CCC(c5c(-c6ccccc6)cccc53)c3c(-c5ccccc5)cccc34)n2)c([B])c1[B]
InChIInChI=1S/C49H30B5N3O/c50-41-40(42(51)44(53)45(54)43(41)52)47-55-46(28-21-22-32-31-15-7-8-20-36(31)58-37(32)25-28)56-48(57-47)49-24-23-33(38-29(16-9-18-34(38)49)26-11-3-1-4-12-26)39-30(17-10-19-35(39)49)27-13-5-2-6-14-27/h1-6,8-14,16-22,25,33H,7,15,23-24H2
InChIKeyJVZXENVLHVVWGE-UHFFFAOYSA-N
XLogP5.79
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 55.79
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

2-chloro-4-(8,9-dihydrodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 153130331
4-(8,9-dihydrodibenzofuran-3-yl)-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 155442470
9-(3,10-diphenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 175630373
CID 176917239
CID 176917239
CID 174073416
CID 174073416
CID 174073326
CID 174073326
CID 178110464
CID 178110464
CID 174073493
CID 174073493
CID 174104072
CID 174104072
CID 174072242
CID 174072242
6-(10-phenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 87631578
CID 174102570
CID 174102570

Frequently Asked Questions

What is the IUPAC name of CID 170722364?
The IUPAC name of CID 170722364 (CID 170722364) is not available.
What is the SMILES notation for CID 170722364?
The canonical SMILES for CID 170722364 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c5c(oc4c3)C=CCC5)nc(C34CCC(c5c(-c6ccccc6)cccc53)c3c(-c5ccccc5)cccc34)n2)c([B])c1[B].
What is the InChIKey of CID 170722364?
The InChIKey is JVZXENVLHVVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30B5N3O/c50-41-40(42(51)44(53)45(54)43(41)52)47-55-46(28-21-22-32-31-15-7-8-20-36(31)58-37(32)25-28)56-48(57-47)49-24-23-33(38-29(16-9-18-34(38)49)26-11-3-1-4-12-26)39-30(17-10-19-35(39)49)27-13-5-2-6-14-27/h1-6,8-14,16-22,25,33H,7,15,23-24H2.
What are the key properties of CID 170722364?
CID 170722364 has a molecular weight of 730.86 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170722364 is sourced from PubChem (CID 170722364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).