N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine

C49H33NS2 — CID 118405381

IUPACN-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4ccccc34)cc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C49H33NS2/c1-49(2)41-27-25-33(29-40(41)46-42(49)28-26-39-37-15-6-8-20-45(37)52-48(39)46)50(43-18-9-12-30-11-3-4-13-34(30)43)32-23-21-31(22-24-32)35-16-10-17-38-36-14-5-7-19-44(36)51-47(35)38/h3-29H,1-2H3
InChIKeyALTOKPHXESWPPO-UHFFFAOYSA-N
MW699.94 g/mol
LogP15.02
Rot. Bonds4

About N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine

N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine (PubChem CID 118405381) has the molecular formula C49H33NS2 and a molecular weight of 699.94 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
PubChem CID118405381
Molecular FormulaC49H33NS2
Molecular Weight699.94 g/mol
Exact Mass699.21
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4ccccc34)cc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C49H33NS2/c1-49(2)41-27-25-33(29-40(41)46-42(49)28-26-39-37-15-6-8-20-45(37)52-48(39)46)50(43-18-9-12-30-11-3-4-13-34(30)43)32-23-21-31(22-24-32)35-16-10-17-38-36-14-5-7-19-44(36)51-47(35)38/h3-29H,1-2H3
InChIKeyALTOKPHXESWPPO-UHFFFAOYSA-N
XLogP15.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,7-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine
CID 118405294
N,N-bis(4-dibenzothiophen-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzofuran-4-ylphenyl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine;N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 162178782
N,N-bis(4-dibenzothiophen-4-ylphenyl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-amine
CID 155095555
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160975238
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-6-phenylbenzo[a]fluoren-8-amine
CID 170372796
N-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 144660694
2-N-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-triphenylen-2-ylfluorene-2,7-diamine;2-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-triphenylen-2-ylfluorene-2,7-diamine;7-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N-phenyl-7-N-triphenylen-2-ylfluorene-2,7-diamine
CID 158885148
N-[4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118405183
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 168802173
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine (CID 118405381) is N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine is CC1(C)c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4ccccc34)cc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The InChIKey is ALTOKPHXESWPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS2/c1-49(2)41-27-25-33(29-40(41)46-42(49)28-26-39-37-15-6-8-20-45(37)52-48(39)46)50(43-18-9-12-30-11-3-4-13-34(30)43)32-23-21-31(22-24-32)35-16-10-17-38-36-14-5-7-19-44(36)51-47(35)38/h3-29H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine?
N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine has a molecular weight of 699.94 g/mol, XLogP of 15.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-N-naphthalen-1-ylfluoreno[4,3-b][1]benzothiol-10-amine is sourced from PubChem (CID 118405381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).