N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine

C43H33NOS — CID 170035896

IUPACN-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine
SMILESCC1(C)c2ccccc2C2=CC(N(c3ccc4c(c3)SC3CC=CC=C43)c3cccc4c3oc3ccc5ccccc5c34)=CCC21
InChIInChI=1S/C43H33NOS/c1-43(2)35-15-7-5-12-30(35)34-24-27(20-22-36(34)43)44(28-19-21-32-31-13-6-8-17-39(31)46-40(32)25-28)37-16-9-14-33-41-29-11-4-3-10-26(29)18-23-38(41)45-42(33)37/h3-16,18-21,23-25,36,39H,17,22H2,1-2H3
InChIKeyVNHWPBVARKTUPU-UHFFFAOYSA-N
MW611.81 g/mol
LogP11.97
Rot. Bonds3

About N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine

N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine (PubChem CID 170035896) has the molecular formula C43H33NOS and a molecular weight of 611.81 g/mol. Its IUPAC name is N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine.

Molecular Properties

Compound NameN-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine
PubChem CID170035896
Molecular FormulaC43H33NOS
Molecular Weight611.81 g/mol
Exact Mass611.23
IUPAC NameN-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine
SMILESCC1(C)c2ccccc2C2=CC(N(c3ccc4c(c3)SC3CC=CC=C43)c3cccc4c3oc3ccc5ccccc5c34)=CCC21
InChIInChI=1S/C43H33NOS/c1-43(2)35-15-7-5-12-30(35)34-24-27(20-22-36(34)43)44(28-19-21-32-31-13-6-8-17-39(31)46-40(32)25-28)37-16-9-14-33-41-29-11-4-3-10-26(29)18-23-38(41)45-42(33)37/h3-16,18-21,23-25,36,39H,17,22H2,1-2H3
InChIKeyVNHWPBVARKTUPU-UHFFFAOYSA-N
XLogP11.97
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5a,6-dihydrodibenzothiophen-2-yl)-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-9-amine
CID 170036273
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-N-phenyl-1,9a-dihydrofluoren-3-amine
CID 170035903
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 166028626
N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-8-amine
CID 166028540
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)naphtho[2,1-b][1]benzofuran-8-amine
CID 166028544
N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-triphenylen-2-yldibenzofuran-4-amine
CID 144660759
N-(4,4a-dihydrodibenzothiophen-2-yl)-N-cyclohexa-2,4-dien-1-yl-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 170301062
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 170031315
N-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-N-[3-(2-phenylphenyl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 171732084
N-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 170243434
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 118405712
N-(4-naphthalen-2-ylphenyl)-N-(9,9'-spirobi[fluorene]-1-yl)naphtho[2,1-b][1]benzofuran-8-amine
CID 171730497

Frequently Asked Questions

What is the IUPAC name of N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine?
The IUPAC name of N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine (CID 170035896) is N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine.
What is the SMILES notation for N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine?
The canonical SMILES for N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine is CC1(C)c2ccccc2C2=CC(N(c3ccc4c(c3)SC3CC=CC=C43)c3cccc4c3oc3ccc5ccccc5c34)=CCC21.
What is the InChIKey of N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine?
The InChIKey is VNHWPBVARKTUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NOS/c1-43(2)35-15-7-5-12-30(35)34-24-27(20-22-36(34)43)44(28-19-21-32-31-13-6-8-17-39(31)46-40(32)25-28)37-16-9-14-33-41-29-11-4-3-10-26(29)18-23-38(41)45-42(33)37/h3-16,18-21,23-25,36,39H,17,22H2,1-2H3.
What are the key properties of N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine?
N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine has a molecular weight of 611.81 g/mol, XLogP of 11.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5a,6-dihydrodibenzothiophen-3-yl)-N-(9,9-dimethyl-1,9a-dihydrofluoren-3-yl)naphtho[2,1-b][1]benzofuran-8-amine is sourced from PubChem (CID 170035896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).