CID 168744171

C55H35N2O2Si — CID 168744171

IUPAC—
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc([Si](c7ccccc7)c7ccccc7)c6)c6cccc7cc8oc9ccccc9c8cc67)cc5c4c3o2)cc1
InChIInChI=1S/C55H35N2O2Si/c1-4-14-38(15-5-1)55-56-49-31-29-37-27-26-36-28-30-41(34-47(36)53(37)54(49)59-55)57(50-24-12-16-39-32-52-48(35-46(39)50)45-23-10-11-25-51(45)58-52)40-17-13-22-44(33-40)60(42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-35H
InChIKeyFSKXZYWJALEBGD-UHFFFAOYSA-N
MW783.98 g/mol
LogP12.84
Rot. Bonds7

About CID 168744171

CID 168744171 (PubChem CID 168744171) has the molecular formula C55H35N2O2Si and a molecular weight of 783.98 g/mol.

Molecular Properties

Compound NameCID 168744171
PubChem CID168744171
Molecular FormulaC55H35N2O2Si
Molecular Weight783.98 g/mol
Exact Mass783.25
IUPAC Name—
SMILESc1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc([Si](c7ccccc7)c7ccccc7)c6)c6cccc7cc8oc9ccccc9c8cc67)cc5c4c3o2)cc1
InChIInChI=1S/C55H35N2O2Si/c1-4-14-38(15-5-1)55-56-49-31-29-37-27-26-36-28-30-41(34-47(36)53(37)54(49)59-55)57(50-24-12-16-39-32-52-48(35-46(39)50)45-23-10-11-25-51(45)58-52)40-17-13-22-44(33-40)60(42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-35H
InChIKeyFSKXZYWJALEBGD-UHFFFAOYSA-N
XLogP12.84
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 512.84
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 168744162
CID 168744162
CID 168744150
CID 168744150
N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631324
CID 168744144
CID 168744144
N-dibenzofuran-2-yl-N-phenanthren-2-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 169053168
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-8-amine;N,N-diphenyl-4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)aniline;2-phenyl-N,N-bis(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 163590286
N-dibenzofuran-2-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631630
N-dibenzofuran-2-yl-2-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 176851647
N-dibenzofuran-1-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473792
N-dibenzofuran-3-yl-N-naphthalen-1-yl-2,7-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 177112672
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine;hydride
CID 163563269

Frequently Asked Questions

What is the IUPAC name of CID 168744171?
The IUPAC name of CID 168744171 (CID 168744171) is not available.
What is the SMILES notation for CID 168744171?
The canonical SMILES for CID 168744171 is c1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc([Si](c7ccccc7)c7ccccc7)c6)c6cccc7cc8oc9ccccc9c8cc67)cc5c4c3o2)cc1.
What is the InChIKey of CID 168744171?
The InChIKey is FSKXZYWJALEBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N2O2Si/c1-4-14-38(15-5-1)55-56-49-31-29-37-27-26-36-28-30-41(34-47(36)53(37)54(49)59-55)57(50-24-12-16-39-32-52-48(35-46(39)50)45-23-10-11-25-51(45)58-52)40-17-13-22-44(33-40)60(42-18-6-2-7-19-42)43-20-8-3-9-21-43/h1-35H.
What are the key properties of CID 168744171?
CID 168744171 has a molecular weight of 783.98 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168744171 is sourced from PubChem (CID 168744171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).