CID 174102570

C51H26B5N3O — CID 174102570

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C51H26B5N3O/c52-44-42(45(53)47(55)48(56)46(44)54)27-17-19-29(20-18-27)50-57-49(28-9-2-1-3-10-28)58-51(59-50)37-15-8-16-41-43(37)39-26-31(22-24-40(39)60-41)30-21-23-36-34-13-5-4-11-32(34)33-12-6-7-14-35(33)38(36)25-30/h1-26H
InChIKeyWBNJTLGZMQUBLV-UHFFFAOYSA-N
MW750.85 g/mol
LogP7.53
Rot. Bonds5

About CID 174102570

CID 174102570 (PubChem CID 174102570) has the molecular formula C51H26B5N3O and a molecular weight of 750.85 g/mol.

Molecular Properties

Compound NameCID 174102570
PubChem CID174102570
Molecular FormulaC51H26B5N3O
Molecular Weight750.85 g/mol
Exact Mass751.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C51H26B5N3O/c52-44-42(45(53)47(55)48(56)46(44)54)27-17-19-29(20-18-27)50-57-49(28-9-2-1-3-10-28)58-51(59-50)37-15-8-16-41-43(37)39-26-31(22-24-40(39)60-41)30-21-23-36-34-13-5-4-11-32(34)33-12-6-7-14-35(33)38(36)25-30/h1-26H
InChIKeyWBNJTLGZMQUBLV-UHFFFAOYSA-N
XLogP7.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.85
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 174072242
CID 174072242
2-[8-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167167260
2-dibenzofuran-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198755
2-dibenzofuran-3-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 140946348
CID 178110464
CID 178110464
2,4-diphenyl-6-[4-(9-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,5-triazine
CID 135234038
2-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 139304336
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
CID 174104072
CID 174104072
2-phenyl-4-(4-phenylphenyl)-6-(9-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 166952974
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454

Frequently Asked Questions

What is the IUPAC name of CID 174102570?
The IUPAC name of CID 174102570 (CID 174102570) is not available.
What is the SMILES notation for CID 174102570?
The canonical SMILES for CID 174102570 is [B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c45)n3)cc2)c([B])c1[B].
What is the InChIKey of CID 174102570?
The InChIKey is WBNJTLGZMQUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H26B5N3O/c52-44-42(45(53)47(55)48(56)46(44)54)27-17-19-29(20-18-27)50-57-49(28-9-2-1-3-10-28)58-51(59-50)37-15-8-16-41-43(37)39-26-31(22-24-40(39)60-41)30-21-23-36-34-13-5-4-11-32(34)33-12-6-7-14-35(33)38(36)25-30/h1-26H.
What are the key properties of CID 174102570?
CID 174102570 has a molecular weight of 750.85 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102570 is sourced from PubChem (CID 174102570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).