N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine

C58H43NS — CID 170216259

IUPACN-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c3cccc4sc5c6ccccc6ccc5c34)cc21
InChIInChI=1S/C58H43NS/c1-57(2)48-25-10-7-21-43(48)45-32-31-38(35-50(45)57)40-19-9-12-27-51(40)59(52-28-15-29-53-54(52)47-33-30-36-16-5-6-20-42(36)56(47)60-53)39-18-13-17-37(34-39)41-23-14-24-46-44-22-8-11-26-49(44)58(3,4)55(41)46/h5-35H,1-4H3
InChIKeyVRARUBXBDYGJRV-UHFFFAOYSA-N
MW786.06 g/mol
LogP16.62
Rot. Bonds5

About N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine

N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine (PubChem CID 170216259) has the molecular formula C58H43NS and a molecular weight of 786.06 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
PubChem CID170216259
Molecular FormulaC58H43NS
Molecular Weight786.06 g/mol
Exact Mass785.31
IUPAC NameN-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c3cccc4sc5c6ccccc6ccc5c34)cc21
InChIInChI=1S/C58H43NS/c1-57(2)48-25-10-7-21-43(48)45-32-31-38(35-50(45)57)40-19-9-12-27-51(40)59(52-28-15-29-53-54(52)47-33-30-36-16-5-6-20-42(36)56(47)60-53)39-18-13-17-37(34-39)41-23-14-24-46-44-22-8-11-26-49(44)58(3,4)55(41)46/h5-35H,1-4H3
InChIKeyVRARUBXBDYGJRV-UHFFFAOYSA-N
XLogP16.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.06
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934
2-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
CID 170217562
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-1-amine
CID 170215574
4-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)aniline
CID 170217739
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
CID 177122075
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217191
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(3-phenanthren-1-ylphenyl)fluoren-2-amine
CID 170215462
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170215780
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-2-(3-phenylphenyl)aniline
CID 168846186
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylnaphthalen-1-amine
CID 170216761
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167324461
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-1-amine
CID 167324472

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine (CID 170216259) is N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine is CC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c3cccc4sc5c6ccccc6ccc5c34)cc21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine?
The InChIKey is VRARUBXBDYGJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NS/c1-57(2)48-25-10-7-21-43(48)45-32-31-38(35-50(45)57)40-19-9-12-27-51(40)59(52-28-15-29-53-54(52)47-33-30-36-16-5-6-20-42(36)56(47)60-53)39-18-13-17-37(34-39)41-23-14-24-46-44-22-8-11-26-49(44)58(3,4)55(41)46/h5-35H,1-4H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine?
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine has a molecular weight of 786.06 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine is sourced from PubChem (CID 170216259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).