CID 174147439

C57H23B11N4O — CID 174147439

IUPAC—
SMILES[B]c1cc([B])c2c(c1[B])c1c([B])c(-c3cc4c5ccccc5c5ccccc5c4cc3-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c([B])c([B])c1n2-c1c([B])c([B])c([B])c([B])c1[B]
InChIInChI=1S/C57H23B11N4O/c58-35-23-36(59)52-41(43(35)60)42-44(61)40(45(62)49(66)53(42)72(52)54-50(67)47(64)46(63)48(65)51(54)68)33-21-31-27-15-6-4-13-25(27)26-14-5-7-16-28(26)32(31)22-34(33)57-70-55(24-11-2-1-3-12-24)69-56(71-57)30-18-10-20-38-39(30)29-17-8-9-19-37(29)73-38/h1-23H
InChIKeyOKPYTPNRLCVFHF-UHFFFAOYSA-N
MW898.77 g/mol
LogP1.73
Rot. Bonds5

About CID 174147439

CID 174147439 (PubChem CID 174147439) has the molecular formula C57H23B11N4O and a molecular weight of 898.77 g/mol.

Molecular Properties

Compound NameCID 174147439
PubChem CID174147439
Molecular FormulaC57H23B11N4O
Molecular Weight898.77 g/mol
Exact Mass900.29
IUPAC Name—
SMILES[B]c1cc([B])c2c(c1[B])c1c([B])c(-c3cc4c5ccccc5c5ccccc5c4cc3-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c([B])c([B])c1n2-c1c([B])c([B])c([B])c([B])c1[B]
InChIInChI=1S/C57H23B11N4O/c58-35-23-36(59)52-41(43(35)60)42-44(61)40(45(62)49(66)53(42)72(52)54-50(67)47(64)46(63)48(65)51(54)68)33-21-31-27-15-6-4-13-25(27)26-14-5-7-16-28(26)32(31)22-34(33)57-70-55(24-11-2-1-3-12-24)69-56(71-57)30-18-10-20-38-39(30)29-17-8-9-19-37(29)73-38/h1-23H
InChIKeyOKPYTPNRLCVFHF-UHFFFAOYSA-N
XLogP1.73
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500898.77
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 174134276
CID 174134276
CID 174102570
CID 174102570
2-[3-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 171731269
2-dibenzofuran-1-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 139304336
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
CID 174102437
CID 174102437
CID 174116567
CID 174116567
CID 174072242
CID 174072242
CID 174074952
CID 174074952
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-[4-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155655362
2-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139442533

Frequently Asked Questions

What is the IUPAC name of CID 174147439?
The IUPAC name of CID 174147439 (CID 174147439) is not available.
What is the SMILES notation for CID 174147439?
The canonical SMILES for CID 174147439 is [B]c1cc([B])c2c(c1[B])c1c([B])c(-c3cc4c5ccccc5c5ccccc5c4cc3-c3nc(-c4ccccc4)nc(-c4cccc5oc6ccccc6c45)n3)c([B])c([B])c1n2-c1c([B])c([B])c([B])c([B])c1[B].
What is the InChIKey of CID 174147439?
The InChIKey is OKPYTPNRLCVFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H23B11N4O/c58-35-23-36(59)52-41(43(35)60)42-44(61)40(45(62)49(66)53(42)72(52)54-50(67)47(64)46(63)48(65)51(54)68)33-21-31-27-15-6-4-13-25(27)26-14-5-7-16-28(26)32(31)22-34(33)57-70-55(24-11-2-1-3-12-24)69-56(71-57)30-18-10-20-38-39(30)29-17-8-9-19-37(29)73-38/h1-23H.
What are the key properties of CID 174147439?
CID 174147439 has a molecular weight of 898.77 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174147439 is sourced from PubChem (CID 174147439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).