N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine

C56H35NOS — CID 176821433

IUPACN-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cccc5c4ccc4ccccc45)c4cccc5sc6c(-c7ccccc7)cccc6c45)cc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C56H35NOS/c1-3-14-36(15-4-1)43-35-34-42(53-47-20-9-10-26-51(47)58-55(43)53)39-28-31-40(32-29-39)57(49-24-12-22-45-41-19-8-7-18-38(41)30-33-46(45)49)50-25-13-27-52-54(50)48-23-11-21-44(56(48)59-52)37-16-5-2-6-17-37/h1-35H
InChIKeyMJSJQAPYJNWAMO-UHFFFAOYSA-N
MW769.97 g/mol
LogP16.73
Rot. Bonds6

About N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine

N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine (PubChem CID 176821433) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine
PubChem CID176821433
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC NameN-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cccc5c4ccc4ccccc45)c4cccc5sc6c(-c7ccccc7)cccc6c45)cc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C56H35NOS/c1-3-14-36(15-4-1)43-35-34-42(53-47-20-9-10-26-51(47)58-55(43)53)39-28-31-40(32-29-39)57(49-24-12-22-45-41-19-8-7-18-38(41)30-33-46(45)49)50-25-13-27-52-54(50)48-23-11-21-44(56(48)59-52)37-16-5-2-6-17-37/h1-35H
InChIKeyMJSJQAPYJNWAMO-UHFFFAOYSA-N
XLogP16.73
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
CID 176821044
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-1-yldibenzofuran-1-amine
CID 176820966
N-phenanthren-1-yl-4-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820432
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820875
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820574
N-phenanthren-2-yl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820936
N-(6-phenyldibenzothiophen-1-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 163482612
N-phenanthren-4-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820512
N-dibenzofuran-1-yl-N-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737320
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171435269

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine (CID 176821433) is N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4cccc5c4ccc4ccccc45)c4cccc5sc6c(-c7ccccc7)cccc6c45)cc3)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine?
The InChIKey is MJSJQAPYJNWAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-3-14-36(15-4-1)43-35-34-42(53-47-20-9-10-26-51(47)58-55(43)53)39-28-31-40(32-29-39)57(49-24-12-22-45-41-19-8-7-18-38(41)30-33-46(45)49)50-25-13-27-52-54(50)48-23-11-21-44(56(48)59-52)37-16-5-2-6-17-37/h1-35H.
What are the key properties of N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine?
N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine has a molecular weight of 769.97 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 176821433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).