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

C49H33NS2 — CID 168807446

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccc6sc7ccccc7c6c45)cc3)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C49H33NS2/c1-49(2)41-15-6-3-11-36(41)37-25-23-33(28-42(37)49)50(34-24-26-39-38-12-4-7-16-43(38)52-46(39)29-34)32-21-18-30(19-22-32)35-14-9-10-31-20-27-45-48(47(31)35)40-13-5-8-17-44(40)51-45/h3-29H,1-2H3
InChIKeyDBACMLHMXAVVQC-UHFFFAOYSA-N
MW699.94 g/mol
LogP15.02
Rot. Bonds4

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

N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine (PubChem CID 168807446) has the molecular formula C49H33NS2 and a molecular weight of 699.94 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
PubChem CID168807446
Molecular FormulaC49H33NS2
Molecular Weight699.94 g/mol
Exact Mass699.21
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccc6sc7ccccc7c6c45)cc3)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C49H33NS2/c1-49(2)41-15-6-3-11-36(41)37-25-23-33(28-42(37)49)50(34-24-26-39-38-12-4-7-16-43(38)52-46(39)29-34)32-21-18-30(19-22-32)35-14-9-10-31-20-27-45-48(47(31)35)40-13-5-8-17-44(40)51-45/h3-29H,1-2H3
InChIKeyDBACMLHMXAVVQC-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

9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-2-amine
CID 168807300
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-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217420
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043365
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine (CID 168807446) is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccc6sc7ccccc7c6c45)cc3)c3ccc4c(c3)sc3ccccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is DBACMLHMXAVVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS2/c1-49(2)41-15-6-3-11-36(41)37-25-23-33(28-42(37)49)50(34-24-26-39-38-12-4-7-16-43(38)52-46(39)29-34)32-21-18-30(19-22-32)35-14-9-10-31-20-27-45-48(47(31)35)40-13-5-8-17-44(40)51-45/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-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-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 168807446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).