N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine

C47H33NS — CID 170043365

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21
InChIInChI=1S/C47H33NS/c1-47(2)42-13-7-5-11-39(42)40-25-23-37(29-43(40)47)48(35-20-17-31(18-21-35)33-16-15-30-9-3-4-10-32(30)27-33)36-22-24-38-34(28-36)19-26-45-46(38)41-12-6-8-14-44(41)49-45/h3-29H,1-2H3
InChIKeyQPGAGFZGHLBXFE-UHFFFAOYSA-N
MW643.86 g/mol
LogP13.80
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170043365) has the molecular formula C47H33NS and a molecular weight of 643.86 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170043365
Molecular FormulaC47H33NS
Molecular Weight643.86 g/mol
Exact Mass643.23
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21
InChIInChI=1S/C47H33NS/c1-47(2)42-13-7-5-11-39(42)40-25-23-37(29-43(40)47)48(35-20-17-31(18-21-35)33-16-15-30-9-3-4-10-32(30)27-33)36-22-24-38-34(28-36)19-26-45-46(38)41-12-6-8-14-44(41)49-45/h3-29H,1-2H3
InChIKeyQPGAGFZGHLBXFE-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine with MolForge

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Related Compounds

N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
N-(9,9-dimethylfluoren-2-yl)-N-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170042861
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
CID 170042855
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-10-amine
CID 164799880
N-(9,9-dimethylfluoren-2-yl)-1-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177280656
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-naphthalen-2-ylaniline
CID 167323779
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170675874
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (CID 170043365) is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is QPGAGFZGHLBXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NS/c1-47(2)42-13-7-5-11-39(42)40-25-23-37(29-43(40)47)48(35-20-17-31(18-21-35)33-16-15-30-9-3-4-10-32(30)27-33)36-22-24-38-34(28-36)19-26-45-46(38)41-12-6-8-14-44(41)49-45/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine has a molecular weight of 643.86 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170043365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).