N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine

C52H41NOS — CID 167397095

IUPACN-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
SMILESC1=CC(N(C2=c3sc4c(-c5ccccc5)cccc4c3=CCC2)C2C=CC(C3C=c4ccccc4=CC3)=CC2)=CC(c2cccc3c2oc2ccccc23)C1
InChIInChI=1S/C52H41NOS/c1-2-13-36(14-3-1)43-20-10-22-46-47-23-11-24-48(52(47)55-51(43)46)53(40-30-28-35(29-31-40)38-27-26-34-12-4-5-15-37(34)32-38)41-17-8-16-39(33-41)42-19-9-21-45-44-18-6-7-25-49(44)54-50(42)45/h1-10,12-15,17-23,25-26,28-30,32-33,38-40H,11,16,24,27,31H2
InChIKeyUPPYFDKIUNKXII-UHFFFAOYSA-N
MW727.97 g/mol
LogP10.62
Rot. Bonds6

About N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine

N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine (PubChem CID 167397095) has the molecular formula C52H41NOS and a molecular weight of 727.97 g/mol. Its IUPAC name is N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
PubChem CID167397095
Molecular FormulaC52H41NOS
Molecular Weight727.97 g/mol
Exact Mass727.29
IUPAC NameN-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
SMILESC1=CC(N(C2=c3sc4c(-c5ccccc5)cccc4c3=CCC2)C2C=CC(C3C=c4ccccc4=CC3)=CC2)=CC(c2cccc3c2oc2ccccc23)C1
InChIInChI=1S/C52H41NOS/c1-2-13-36(14-3-1)43-20-10-22-46-47-23-11-24-48(52(47)55-51(43)46)53(40-30-28-35(29-31-40)38-27-26-34-12-4-5-15-37(34)32-38)41-17-8-16-39(33-41)42-19-9-21-45-44-18-6-7-25-49(44)54-50(42)45/h1-10,12-15,17-23,25-26,28-30,32-33,38-40H,11,16,24,27,31H2
InChIKeyUPPYFDKIUNKXII-UHFFFAOYSA-N
XLogP10.62
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.97
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine with MolForge

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Related Compounds

N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-phenyl-2,3-dihydrodibenzothiophen-4-yl)dibenzofuran-3-amine
CID 167397352
N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(2,3-dihydrophenanthren-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-amine
CID 167396274
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-[(8aR)-4-(2,3,4,5,6-pentadeuteriocyclohexa-2,4-dien-1-yl)-1,8a-dihydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine
CID 167397820
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-(4-tritylphenyl)aniline;4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-(7,8-dihydrodibenzothiophen-4-yl)-N-[4-(3,5-diphenylphenyl)phenyl]aniline
CID 159675474
N-[4-(4a,9b-dihydrodibenzothiophen-3-yl)phenyl]-6-cyclohexa-1,5-dien-1-yl-N-[4-(4-phenyl-1,8a-dihydronaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]-2,3-dihydrodibenzothiophen-4-amine
CID 167396648
N-[4-(4a,9b-dihydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,2-dihydrodibenzofuran-2-amine
CID 167397083
4-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-2-(1,2-dihydrodibenzothiophen-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 146431221
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
4-(3-methylcyclohexa-2,4-dien-1-yl)dibenzofuran
CID 142397321
N-(6-cyclohexa-1,5-dien-1-yl-2,3-dihydrodibenzothiophen-4-yl)-N-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6,7-dihydrodibenzofuran-3-amine
CID 167397781
11-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-4-N-(4-dibenzofuran-4-ylphenyl)-4-N,11-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,9,11,13(17)-hexaene-4,11-diamine
CID 168855702
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;4-N,4-N-diphenyl-1-N-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 158633743

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?
The IUPAC name of N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine (CID 167397095) is N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine.
What is the SMILES notation for N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?
The canonical SMILES for N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine is C1=CC(N(C2=c3sc4c(-c5ccccc5)cccc4c3=CCC2)C2C=CC(C3C=c4ccccc4=CC3)=CC2)=CC(c2cccc3c2oc2ccccc23)C1.
What is the InChIKey of N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?
The InChIKey is UPPYFDKIUNKXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41NOS/c1-2-13-36(14-3-1)43-20-10-22-46-47-23-11-24-48(52(47)55-51(43)46)53(40-30-28-35(29-31-40)38-27-26-34-12-4-5-15-37(34)32-38)41-17-8-16-39(33-41)42-19-9-21-45-44-18-6-7-25-49(44)54-50(42)45/h1-10,12-15,17-23,25-26,28-30,32-33,38-40H,11,16,24,27,31H2.
What are the key properties of N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine?
N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine has a molecular weight of 727.97 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-[4-(2,3-dihydronaphthalen-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3-dihydrodibenzothiophen-4-amine is sourced from PubChem (CID 167397095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).