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

C47H33NS — CID 170043418

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21
InChIInChI=1S/C47H33NS/c1-47(2)42-16-7-5-13-39(42)40-26-24-35(29-43(40)47)48(33-21-18-31(19-22-33)37-15-9-11-30-10-3-4-12-36(30)37)34-23-25-38-32(28-34)20-27-45-46(38)41-14-6-8-17-44(41)49-45/h3-29H,1-2H3
InChIKeyUZRZTNILVLYAHZ-UHFFFAOYSA-N
MW643.86 g/mol
LogP13.80
Rot. Bonds4

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

N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170043418) 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-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170043418
Molecular FormulaC47H33NS
Molecular Weight643.86 g/mol
Exact Mass643.23
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21
InChIInChI=1S/C47H33NS/c1-47(2)42-16-7-5-13-39(42)40-26-24-35(29-43(40)47)48(33-21-18-31(19-22-33)37-15-9-11-30-10-3-4-12-36(30)37)34-23-25-38-32(28-34)20-27-45-46(38)41-14-6-8-17-44(41)49-45/h3-29H,1-2H3
InChIKeyUZRZTNILVLYAHZ-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

9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
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-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043365
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
N-(9,9-dimethylfluoren-2-yl)-N-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170042861
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-10-amine
CID 164799880
9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-2-amine
CID 168807300
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 157246234
N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-2-amine
CID 168807521
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (CID 170043418) is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is UZRZTNILVLYAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NS/c1-47(2)42-16-7-5-13-39(42)40-26-24-35(29-43(40)47)48(33-21-18-31(19-22-33)37-15-9-11-30-10-3-4-12-36(30)37)34-23-25-38-32(28-34)20-27-45-46(38)41-14-6-8-17-44(41)49-45/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-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-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170043418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).