N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine

C56H33NO2S — CID 164966685

IUPACN-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(c1)oc1c(-c3ccc(N(c4ccc5c(ccc6cc(-c7cccc8c7oc7ccccc78)ccc65)c4)c4ccc5c(c4)sc4ccccc45)cc3)cccc12
InChIInChI=1S/C56H33NO2S/c1-4-16-51-45(9-1)49-14-7-12-43(55(49)58-51)34-21-24-38(25-22-34)57(40-27-30-48-47-11-3-6-18-53(47)60-54(48)33-40)39-26-29-42-37(32-39)20-19-35-31-36(23-28-41(35)42)44-13-8-15-50-46-10-2-5-17-52(46)59-56(44)50/h1-33H
InChIKeyCVLLNLNYMUWZRT-UHFFFAOYSA-N
MW783.95 g/mol
LogP16.96
Rot. Bonds5

About N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine

N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine (PubChem CID 164966685) has the molecular formula C56H33NO2S and a molecular weight of 783.95 g/mol. Its IUPAC name is N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
PubChem CID164966685
Molecular FormulaC56H33NO2S
Molecular Weight783.95 g/mol
Exact Mass783.22
IUPAC NameN-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc2c(c1)oc1c(-c3ccc(N(c4ccc5c(ccc6cc(-c7cccc8c7oc7ccccc78)ccc65)c4)c4ccc5c(c4)sc4ccccc45)cc3)cccc12
InChIInChI=1S/C56H33NO2S/c1-4-16-51-45(9-1)49-14-7-12-43(55(49)58-51)34-21-24-38(25-22-34)57(40-27-30-48-47-11-3-6-18-53(47)60-54(48)33-40)39-26-29-42-37(32-39)20-19-35-31-36(23-28-41(35)42)44-13-8-15-50-46-10-2-5-17-52(46)59-56(44)50/h1-33H
InChIKeyCVLLNLNYMUWZRT-UHFFFAOYSA-N
XLogP16.96
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.95
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809996
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-ylaniline
CID 167324054
N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
CID 164974664
N-(4-dibenzofuran-4-ylphenyl)-N-(6-dibenzothiophen-4-ylphenanthren-3-yl)dibenzofuran-3-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(7-dibenzothiophen-4-ylphenanthren-2-yl)dibenzofuran-3-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzofuran-3-amine
CID 165090729
N-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-3-yl-N-[4-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325453
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 159541648
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-2-amine
CID 170676864
N-(4-dibenzofuran-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502531
N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline
CID 168767541
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236

Frequently Asked Questions

What is the IUPAC name of N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine (CID 164966685) is N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine is c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc5c(ccc6cc(-c7cccc8c7oc7ccccc78)ccc65)c4)c4ccc5c(c4)sc4ccccc45)cc3)cccc12.
What is the InChIKey of N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is CVLLNLNYMUWZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33NO2S/c1-4-16-51-45(9-1)49-14-7-12-43(55(49)58-51)34-21-24-38(25-22-34)57(40-27-30-48-47-11-3-6-18-53(47)60-54(48)33-40)39-26-29-42-37(32-39)20-19-35-31-36(23-28-41(35)42)44-13-8-15-50-46-10-2-5-17-52(46)59-56(44)50/h1-33H.
What are the key properties of N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine?
N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 783.95 g/mol, XLogP of 16.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-dibenzofuran-4-ylphenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 164966685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).