CID 174074952

C43H18B7N3O2 — CID 174074952

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c([B])c(-c4cccc5c(-c6nc(-c7ccccc7)nc(-c7cccc8oc9ccccc9c78)n6)cccc45)c32)c1[B]
InChIInChI=1S/C43H18B7N3O2/c44-32-29(30-31-33(45)34(46)36(48)38(50)40(31)55-39(30)37(49)35(32)47)22-14-6-13-21-20(22)12-7-15-23(21)42-51-41(19-9-2-1-3-10-19)52-43(53-42)25-16-8-18-27-28(25)24-11-4-5-17-26(24)54-27/h1-18H
InChIKeyQJYWAZONJNLBPN-UHFFFAOYSA-N
MW684.32 g/mol
LogP3.05
Rot. Bonds4

About CID 174074952

CID 174074952 (PubChem CID 174074952) has the molecular formula C43H18B7N3O2 and a molecular weight of 684.32 g/mol.

Molecular Properties

Compound NameCID 174074952
PubChem CID174074952
Molecular FormulaC43H18B7N3O2
Molecular Weight684.32 g/mol
Exact Mass685.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c([B])c(-c4cccc5c(-c6nc(-c7ccccc7)nc(-c7cccc8oc9ccccc9c78)n6)cccc45)c32)c1[B]
InChIInChI=1S/C43H18B7N3O2/c44-32-29(30-31-33(45)34(46)36(48)38(50)40(31)55-39(30)37(49)35(32)47)22-14-6-13-21-20(22)12-7-15-23(21)42-51-41(19-9-2-1-3-10-19)52-43(53-42)25-16-8-18-27-28(25)24-11-4-5-17-26(24)54-27/h1-18H
InChIKeyQJYWAZONJNLBPN-UHFFFAOYSA-N
XLogP3.05
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.32
LogP ≤ 53.05
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 174133972
CID 174133972
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
CID 174072242
CID 174072242
CID 174104072
CID 174104072
2-dibenzofuran-1-yl-4-phenyl-6-[5-(9-phenyldibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731902
CID 174102570
CID 174102570
2-(2-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118507613
CID 174071450
CID 174071450
CID 174101241
CID 174101241
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
2-dibenzofuran-1-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741540
CID 174073326
CID 174073326

Frequently Asked Questions

What is the IUPAC name of CID 174074952?
The IUPAC name of CID 174074952 (CID 174074952) is not available.
What is the SMILES notation for CID 174074952?
The canonical SMILES for CID 174074952 is [B]c1c([B])c([B])c2c(oc3c([B])c([B])c([B])c(-c4cccc5c(-c6nc(-c7ccccc7)nc(-c7cccc8oc9ccccc9c78)n6)cccc45)c32)c1[B].
What is the InChIKey of CID 174074952?
The InChIKey is QJYWAZONJNLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H18B7N3O2/c44-32-29(30-31-33(45)34(46)36(48)38(50)40(31)55-39(30)37(49)35(32)47)22-14-6-13-21-20(22)12-7-15-23(21)42-51-41(19-9-2-1-3-10-19)52-43(53-42)25-16-8-18-27-28(25)24-11-4-5-17-26(24)54-27/h1-18H.
What are the key properties of CID 174074952?
CID 174074952 has a molecular weight of 684.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074952 is sourced from PubChem (CID 174074952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).