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

C58H47NS2 — CID 167396648

IUPACN-[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
SMILESC1=CC2=C(c3ccccc3)C=CC(C3=CCC(N(C4=c5sc6c(C7=CCCC=C7)cccc6c5=CCC4)c4ccc(C5=CC6Sc7ccccc7C6C=C5)cc4)C=C3)C2C=C1
InChIInChI=1S/C58H47NS2/c1-3-13-39(14-4-1)45-35-36-46(49-18-8-7-17-48(45)49)41-27-32-44(33-28-41)59(43-30-25-38(26-31-43)42-29-34-51-50-19-9-10-24-55(50)60-56(51)37-42)54-23-12-22-53-52-21-11-20-47(57(52)61-58(53)54)40-15-5-2-6-16-40/h1,3-5,7-11,13-22,24-32,34-37,44,46,49,51,56H,2,6,12,23,33H2
InChIKeyIHOBLDDZVQQCKA-UHFFFAOYSA-N
MW822.16 g/mol
LogP13.67
Rot. Bonds7

About 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

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 (PubChem CID 167396648) has the molecular formula C58H47NS2 and a molecular weight of 822.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167396648
Molecular FormulaC58H47NS2
Molecular Weight822.16 g/mol
Exact Mass821.31
IUPAC NameN-[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
SMILESC1=CC2=C(c3ccccc3)C=CC(C3=CCC(N(C4=c5sc6c(C7=CCCC=C7)cccc6c5=CCC4)c4ccc(C5=CC6Sc7ccccc7C6C=C5)cc4)C=C3)C2C=C1
InChIInChI=1S/C58H47NS2/c1-3-13-39(14-4-1)45-35-36-46(49-18-8-7-17-48(45)49)41-27-32-44(33-28-41)59(43-30-25-38(26-31-43)42-29-34-51-50-19-9-10-24-55(50)60-56(51)37-42)54-23-12-22-53-52-21-11-20-47(57(52)61-58(53)54)40-15-5-2-6-16-40/h1,3-5,7-11,13-22,24-32,34-37,44,46,49,51,56H,2,6,12,23,33H2
InChIKeyIHOBLDDZVQQCKA-UHFFFAOYSA-N
XLogP13.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.16
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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,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
N-[4-(9-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazol-2-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-amine
CID 168814393
N-[4-(1,6,7,9b-tetrahydrodibenzofuran-1-yl)cyclohexa-2,4-dien-1-yl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2,3-dihydrodibenzothiophen-1-amine
CID 168814800
N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-phenyl-2,3-dihydrodibenzothiophen-4-yl)dibenzofuran-3-amine
CID 167397352
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline
CID 170135768
6-cyclohexa-2,4-dien-1-yl-N-[4-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-2,3,8,9-tetrahydrodibenzothiophen-4-amine
CID 167397408

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=C(c3ccccc3)C=CC(C3=CCC(N(C4=c5sc6c(C7=CCCC=C7)cccc6c5=CCC4)c4ccc(C5=CC6Sc7ccccc7C6C=C5)cc4)C=C3)C2C=C1.
What is the InChIKey of 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?
The InChIKey is IHOBLDDZVQQCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47NS2/c1-3-13-39(14-4-1)45-35-36-46(49-18-8-7-17-48(45)49)41-27-32-44(33-28-41)59(43-30-25-38(26-31-43)42-29-34-51-50-19-9-10-24-55(50)60-56(51)37-42)54-23-12-22-53-52-21-11-20-47(57(52)61-58(53)54)40-15-5-2-6-16-40/h1,3-5,7-11,13-22,24-32,34-37,44,46,49,51,56H,2,6,12,23,33H2.
What are the key properties of 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?
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 has a molecular weight of 822.16 g/mol, XLogP of 13.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).