N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine

C56H37NOS — CID 155305170

IUPACN-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine
SMILESC1=CCC2C(=C1)Sc1c(-c3ccccc3N(c3ccc4c(c3)oc3ccccc34)c3c(-c4ccccc4-c4ccccc4)c4ccccc4c4ccccc34)cccc12
InChIInChI=1S/C56H37NOS/c1-2-17-36(18-3-1)38-19-4-7-25-45(38)54-46-26-8-5-20-39(46)40-21-6-9-27-47(40)55(54)57(37-33-34-43-42-23-11-14-31-51(42)58-52(43)35-37)50-30-13-10-22-41(50)48-28-16-29-49-44-24-12-15-32-53(44)59-56(48)49/h1-23,25-35,44H,24H2
InChIKeyOFJKZLNJKHCYSB-UHFFFAOYSA-N
MW771.99 g/mol
LogP16.40
Rot. Bonds6

About N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine

N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine (PubChem CID 155305170) has the molecular formula C56H37NOS and a molecular weight of 771.99 g/mol. Its IUPAC name is N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine
PubChem CID155305170
Molecular FormulaC56H37NOS
Molecular Weight771.99 g/mol
Exact Mass771.26
IUPAC NameN-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine
SMILESC1=CCC2C(=C1)Sc1c(-c3ccccc3N(c3ccc4c(c3)oc3ccccc34)c3c(-c4ccccc4-c4ccccc4)c4ccccc4c4ccccc34)cccc12
InChIInChI=1S/C56H37NOS/c1-2-17-36(18-3-1)38-19-4-7-25-45(38)54-46-26-8-5-20-39(46)40-21-6-9-27-47(40)55(54)57(37-33-34-43-42-23-11-14-31-51(42)58-52(43)35-37)50-30-13-10-22-41(50)48-28-16-29-49-44-24-12-15-32-53(44)59-56(48)49/h1-23,25-35,44H,24H2
InChIKeyOFJKZLNJKHCYSB-UHFFFAOYSA-N
XLogP16.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.99
LogP ≤ 516.40
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-(2-dibenzofuran-4-ylphenyl)-N-[10-(3-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine
CID 155304392
N-(4-phenylphenyl)-N-[2-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 168789991
N-[2-(4-phenylphenyl)phenyl]-N-[4-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 168789729
N-(2-phenylphenyl)-N-[2-[2-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 167087254
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 170304662
N-[2-[2-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 167086852
N,N-bis[2-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311269
N-dibenzofuran-3-yl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine
CID 170032953
N-(2,3-diphenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 174254313
N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167330637
N-(4-dibenzofuran-1-ylphenyl)-N-(10-phenylphenanthren-9-yl)dibenzofuran-1-amine
CID 155304231
N-(2,6-diphenylphenyl)-N-phenyldibenzofuran-3-amine
CID 121287858

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine?
The IUPAC name of N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine (CID 155305170) is N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine.
What is the SMILES notation for N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine?
The canonical SMILES for N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine is C1=CCC2C(=C1)Sc1c(-c3ccccc3N(c3ccc4c(c3)oc3ccccc34)c3c(-c4ccccc4-c4ccccc4)c4ccccc4c4ccccc34)cccc12.
What is the InChIKey of N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine?
The InChIKey is OFJKZLNJKHCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NOS/c1-2-17-36(18-3-1)38-19-4-7-25-45(38)54-46-26-8-5-20-39(46)40-21-6-9-27-47(40)55(54)57(37-33-34-43-42-23-11-14-31-51(42)58-52(43)35-37)50-30-13-10-22-41(50)48-28-16-29-49-44-24-12-15-32-53(44)59-56(48)49/h1-23,25-35,44H,24H2.
What are the key properties of N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine?
N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine has a molecular weight of 771.99 g/mol, XLogP of 16.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[10-(2-phenylphenyl)phenanthren-9-yl]dibenzofuran-3-amine is sourced from PubChem (CID 155305170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).