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

C47H33NS — CID 170043085

IUPACN-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4ccc5sc6ccccc6c5c4c3)c3ccccc3-c3cccc4ccccc34)cccc21
InChIInChI=1S/C47H33NS/c1-47(2)39-20-8-5-17-36(39)46-40(47)21-12-23-42(46)48(41-22-9-6-16-35(41)34-19-11-14-30-13-3-4-15-33(30)34)32-27-25-31-26-28-44-45(38(31)29-32)37-18-7-10-24-43(37)49-44/h3-29H,1-2H3
InChIKeyPDJPQVMFMXGENI-UHFFFAOYSA-N
MW643.86 g/mol
LogP13.80
Rot. Bonds4

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

N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine (PubChem CID 170043085) has the molecular formula C47H33NS and a molecular weight of 643.86 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
PubChem CID170043085
Molecular FormulaC47H33NS
Molecular Weight643.86 g/mol
Exact Mass643.23
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4ccc5sc6ccccc6c5c4c3)c3ccccc3-c3cccc4ccccc34)cccc21
InChIInChI=1S/C47H33NS/c1-47(2)39-20-8-5-17-36(39)46-40(47)21-12-23-42(46)48(41-22-9-6-16-35(41)34-19-11-14-30-13-3-4-15-33(30)34)32-27-25-31-26-28-44-45(38(31)29-32)37-18-7-10-24-43(37)49-44/h3-29H,1-2H3
InChIKeyPDJPQVMFMXGENI-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

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876
N-(2-dibenzothiophen-1-ylphenyl)-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-4-amine
CID 176583192
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine
CID 170138268

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine (CID 170043085) is N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine is CC1(C)c2ccccc2-c2c(N(c3ccc4ccc5sc6ccccc6c5c4c3)c3ccccc3-c3cccc4ccccc34)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
The InChIKey is PDJPQVMFMXGENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NS/c1-47(2)39-20-8-5-17-36(39)46-40(47)21-12-23-42(46)48(41-22-9-6-16-35(41)34-19-11-14-30-13-3-4-15-33(30)34)32-27-25-31-26-28-44-45(38(31)29-32)37-18-7-10-24-43(37)49-44/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-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-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine is sourced from PubChem (CID 170043085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).