7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran

C30H17ClO — CID 171588045

IUPAC7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran
SMILES[2H]c1cc2c3cc([2H])c(-c4cccc5oc6cc(Cl)ccc6c45)c([2H])c3c3cc([2H])c([2H])c([2H])c3c2c([2H])c1[2H]
InChIInChI=1S/C30H17ClO/c31-19-13-15-26-29(17-19)32-28-11-5-10-20(30(26)28)18-12-14-25-23-8-2-1-6-21(23)22-7-3-4-9-24(22)27(25)16-18/h1-17H/i1D,2D,3D,4D,6D,7D,12D,16D
InChIKeyZWFZRINWTOFYAF-PLNSLKSGSA-N
MW436.97 g/mol
LogP9.37
Rot. Bonds1

About 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran

7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran (PubChem CID 171588045) has the molecular formula C30H17ClO and a molecular weight of 436.97 g/mol. Its IUPAC name is 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran.

Molecular Properties

Compound Name7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran
PubChem CID171588045
Molecular FormulaC30H17ClO
Molecular Weight436.97 g/mol
Exact Mass436.15
IUPAC Name7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran
SMILES[2H]c1cc2c3cc([2H])c(-c4cccc5oc6cc(Cl)ccc6c45)c([2H])c3c3cc([2H])c([2H])c([2H])c3c2c([2H])c1[2H]
InChIInChI=1S/C30H17ClO/c31-19-13-15-26-29(17-19)32-28-11-5-10-20(30(26)28)18-12-14-25-23-8-2-1-6-21(23)22-7-3-4-9-24(22)27(25)16-18/h1-17H/i1D,2D,3D,4D,6D,7D,12D,16D
InChIKeyZWFZRINWTOFYAF-PLNSLKSGSA-N
XLogP9.37
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran with MolForge

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Related Compounds

1-(10-bromoanthracen-9-yl)-7-chlorodibenzofuran
CID 156695180
1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran
CID 167419322
CID 160737271
CID 160737271
7-chlorodibenzofuran-1-carbaldehyde
CID 177081256
3-(7-chlorodibenzofuran-1-yl)-9,9-dimethylxanthene
CID 165382152
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511
8-chloro-1-dibenzofuran-1-yldibenzofuran
CID 174292650
2-(7-chlorodibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167030218
2-(7-chlorodibenzofuran-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166741757
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164798089
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran?
The IUPAC name of 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran (CID 171588045) is 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran.
What is the SMILES notation for 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran?
The canonical SMILES for 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran is [2H]c1cc2c3cc([2H])c(-c4cccc5oc6cc(Cl)ccc6c45)c([2H])c3c3cc([2H])c([2H])c([2H])c3c2c([2H])c1[2H].
What is the InChIKey of 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran?
The InChIKey is ZWFZRINWTOFYAF-PLNSLKSGSA-N. The full InChI is InChI=1S/C30H17ClO/c31-19-13-15-26-29(17-19)32-28-11-5-10-20(30(26)28)18-12-14-25-23-8-2-1-6-21(23)22-7-3-4-9-24(22)27(25)16-18/h1-17H/i1D,2D,3D,4D,6D,7D,12D,16D.
What are the key properties of 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran?
7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran has a molecular weight of 436.97 g/mol, XLogP of 9.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(1,3,6,7,8,9,10,11-octadeuteriotriphenylen-2-yl)dibenzofuran is sourced from PubChem (CID 171588045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).