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

C48H39NOS2 — CID 167397083

IUPACN-[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
SMILESC1=CC2Sc3ccccc3C2C=C1C1C=CC(N(C2=c3sc4c(c3=CCC2)CCC=C4c2ccccc2)C2C=Cc3oc4ccccc4c3C2)=CC1
InChIInChI=1S/C48H39NOS2/c1-2-10-31(11-3-1)35-14-8-15-38-39-16-9-17-42(48(39)52-47(35)38)49(34-25-26-44-40(29-34)36-12-4-6-18-43(36)50-44)33-23-20-30(21-24-33)32-22-27-46-41(28-32)37-13-5-7-19-45(37)51-46/h1-7,10-14,16,18-20,22-28,30,34,41,46H,8-9,15,17,21,29H2
InChIKeyWAEZTJYNBDWYHB-UHFFFAOYSA-N
MW709.98 g/mol
LogP10.71
Rot. Bonds5

About 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

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 (PubChem CID 167397083) has the molecular formula C48H39NOS2 and a molecular weight of 709.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167397083
Molecular FormulaC48H39NOS2
Molecular Weight709.98 g/mol
Exact Mass709.25
IUPAC NameN-[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
SMILESC1=CC2Sc3ccccc3C2C=C1C1C=CC(N(C2=c3sc4c(c3=CCC2)CCC=C4c2ccccc2)C2C=Cc3oc4ccccc4c3C2)=CC1
InChIInChI=1S/C48H39NOS2/c1-2-10-31(11-3-1)35-14-8-15-38-39-16-9-17-42(48(39)52-47(35)38)49(34-25-26-44-40(29-34)36-12-4-6-18-43(36)50-44)33-23-20-30(21-24-33)32-22-27-46-41(28-32)37-13-5-7-19-45(37)51-46/h1-7,10-14,16,18-20,22-28,30,34,41,46H,8-9,15,17,21,29H2
InChIKeyWAEZTJYNBDWYHB-UHFFFAOYSA-N
XLogP10.71
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-yl)-1,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
CID 167396790
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-(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-[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-[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
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
2-(10-phenylanthracen-9-yl)-1,2-dihydrodibenzofuran
CID 130254123
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-[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
N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
CID 168805295
N-[4-(4,4a,7,8-tetrahydronaphthalen-2-yl)cyclohex-3-en-1-yl]-4-(2,3-dihydrodibenzofuran-4-yl)-N-[4-(8,9-dihydrodibenzofuran-4-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 144582995
4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 69090419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2Sc3ccccc3C2C=C1C1C=CC(N(C2=c3sc4c(c3=CCC2)CCC=C4c2ccccc2)C2C=Cc3oc4ccccc4c3C2)=CC1.
What is the InChIKey of 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?
The InChIKey is WAEZTJYNBDWYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39NOS2/c1-2-10-31(11-3-1)35-14-8-15-38-39-16-9-17-42(48(39)52-47(35)38)49(34-25-26-44-40(29-34)36-12-4-6-18-43(36)50-44)33-23-20-30(21-24-33)32-22-27-46-41(28-32)37-13-5-7-19-45(37)51-46/h1-7,10-14,16,18-20,22-28,30,34,41,46H,8-9,15,17,21,29H2.
What are the key properties of 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?
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 has a molecular weight of 709.98 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167397083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).