CID 174114184

C48H28BN2O2 — CID 174114184

IUPAC—
SMILES[B]1c2ccccc2-n2c3ccccc3c3c(-c4ccc5c(c4)oc4ccccc45)cc(-c4cc5c(cc4Nc4ccccc4)oc4ccccc45)c1c32
InChIInChI=1S/C48H28BN2O2/c1-2-12-29(13-3-1)50-39-27-45-36(31-15-6-11-21-43(31)53-45)26-35(39)37-25-34(28-22-23-32-30-14-5-10-20-42(30)52-44(32)24-28)46-33-16-4-8-18-40(33)51-41-19-9-7-17-38(41)49-47(37)48(46)51/h1-27,50H
InChIKeyZYJDQKMZGKRSFZ-UHFFFAOYSA-N
MW675.58 g/mol
LogP11.63
Rot. Bonds4

About CID 174114184

CID 174114184 (PubChem CID 174114184) has the molecular formula C48H28BN2O2 and a molecular weight of 675.58 g/mol.

Molecular Properties

Compound NameCID 174114184
PubChem CID174114184
Molecular FormulaC48H28BN2O2
Molecular Weight675.58 g/mol
Exact Mass675.22
IUPAC Name—
SMILES[B]1c2ccccc2-n2c3ccccc3c3c(-c4ccc5c(c4)oc4ccccc45)cc(-c4cc5c(cc4Nc4ccccc4)oc4ccccc45)c1c32
InChIInChI=1S/C48H28BN2O2/c1-2-12-29(13-3-1)50-39-27-45-36(31-15-6-11-21-43(31)53-45)26-35(39)37-25-34(28-22-23-32-30-14-5-10-20-42(30)52-44(32)24-28)46-33-16-4-8-18-40(33)51-41-19-9-7-17-38(41)49-47(37)48(46)51/h1-27,50H
InChIKeyZYJDQKMZGKRSFZ-UHFFFAOYSA-N
XLogP11.63
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.58
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174115255
CID 174115255
CID 174114204
CID 174114204
CID 174113325
CID 174113325
CID 174114002
CID 174114002
CID 174113746
CID 174113746
3-dibenzofuran-2-yl-9-naphthalen-2-yl-N-phenylcarbazol-2-amine
CID 118546028
CID 174126933
CID 174126933
CID 174114849
CID 174114849
4-[9-(2-dibenzofuran-3-ylphenyl)carbazol-2-yl]-9-phenylcarbazole
CID 166509813
CID 174113633
CID 174113633
CID 174119493
CID 174119493
CID 174120744
CID 174120744

Frequently Asked Questions

What is the IUPAC name of CID 174114184?
The IUPAC name of CID 174114184 (CID 174114184) is not available.
What is the SMILES notation for CID 174114184?
The canonical SMILES for CID 174114184 is [B]1c2ccccc2-n2c3ccccc3c3c(-c4ccc5c(c4)oc4ccccc45)cc(-c4cc5c(cc4Nc4ccccc4)oc4ccccc45)c1c32.
What is the InChIKey of CID 174114184?
The InChIKey is ZYJDQKMZGKRSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BN2O2/c1-2-12-29(13-3-1)50-39-27-45-36(31-15-6-11-21-43(31)53-45)26-35(39)37-25-34(28-22-23-32-30-14-5-10-20-42(30)52-44(32)24-28)46-33-16-4-8-18-40(33)51-41-19-9-7-17-38(41)49-47(37)48(46)51/h1-27,50H.
What are the key properties of CID 174114184?
CID 174114184 has a molecular weight of 675.58 g/mol, XLogP of 11.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114184 is sourced from PubChem (CID 174114184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).