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

C48H37NOS2 — CID 167397781

IUPACN-(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
SMILESC1=CC(c2cccc3c4c(sc23)=C(N(C2=CCC(c3ccc5sc6ccccc6c5c3)C=C2)c2ccc3c5c(oc3c2)CCC=C5)CCC=4)=CCC1
InChIInChI=1S/C48H37NOS2/c1-2-10-31(11-3-1)35-14-8-15-39-40-16-9-17-42(48(40)52-47(35)39)49(34-25-26-37-36-12-4-6-18-43(36)50-44(37)29-34)33-23-20-30(21-24-33)32-22-27-46-41(28-32)38-13-5-7-19-45(38)51-46/h2,4-5,7-8,10-16,19-20,22-30H,1,3,6,9,17-18,21H2
InChIKeySOPRQCSNXCBXPO-UHFFFAOYSA-N
MW707.96 g/mol
LogP12.52
Rot. Bonds5

About 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

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 (PubChem CID 167397781) has the molecular formula C48H37NOS2 and a molecular weight of 707.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167397781
Molecular FormulaC48H37NOS2
Molecular Weight707.96 g/mol
Exact Mass707.23
IUPAC NameN-(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
SMILESC1=CC(c2cccc3c4c(sc23)=C(N(C2=CCC(c3ccc5sc6ccccc6c5c3)C=C2)c2ccc3c5c(oc3c2)CCC=C5)CCC=4)=CCC1
InChIInChI=1S/C48H37NOS2/c1-2-10-31(11-3-1)35-14-8-15-39-40-16-9-17-42(48(40)52-47(35)39)49(34-25-26-37-36-12-4-6-18-43(36)50-44(37)29-34)33-23-20-30(21-24-33)32-22-27-46-41(28-32)38-13-5-7-19-45(38)51-46/h2,4-5,7-8,10-16,19-20,22-30H,1,3,6,9,17-18,21H2
InChIKeySOPRQCSNXCBXPO-UHFFFAOYSA-N
XLogP12.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-phenyl-2,3-dihydrodibenzothiophen-4-yl)dibenzofuran-3-amine
CID 167397352
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
CID 129311289
N-[4-[9-(4-tert-butylphenyl)-4a,5,6,9a-tetrahydrocarbazol-2-yl]cyclohexa-1,5-dien-1-yl]-N-dibenzothiophen-3-yl-2,3-dihydrodibenzofuran-4-amine
CID 168814507
4-dibenzothiophen-4-yl-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-1-yl]-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 144995074
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-(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
6-N-cyclohexa-1,3-dien-1-yl-2-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-9,10-dinaphthalen-1-yl-2-N-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)anthracene-2,6-diamine
CID 89152667
N-[4-[10-(3-bicyclo[4.1.0]hept-2-enyl)-5a,6-dihydrophenothiazin-3-yl]cyclohexa-1,5-dien-1-yl]-N-naphthalen-1-yl-6,7-dihydrodibenzofuran-2-amine
CID 163815140
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-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-triphenylen-2-yldibenzofuran-4-amine
CID 144660759
N-dibenzofuran-3-yl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]dibenzofuran-3-amine
CID 164988844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC(c2cccc3c4c(sc23)=C(N(C2=CCC(c3ccc5sc6ccccc6c5c3)C=C2)c2ccc3c5c(oc3c2)CCC=C5)CCC=4)=CCC1.
What is the InChIKey of 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?
The InChIKey is SOPRQCSNXCBXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NOS2/c1-2-10-31(11-3-1)35-14-8-15-39-40-16-9-17-42(48(40)52-47(35)39)49(34-25-26-37-36-12-4-6-18-43(36)50-44(37)29-34)33-23-20-30(21-24-33)32-22-27-46-41(28-32)38-13-5-7-19-45(38)51-46/h2,4-5,7-8,10-16,19-20,22-30H,1,3,6,9,17-18,21H2.
What are the key properties of 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?
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 has a molecular weight of 707.96 g/mol, XLogP of 12.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167397781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).