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

C49H33NS2 — CID 170044876

IUPACN-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cccc5c4ccc4sc6ccccc6c45)cc3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C49H33NS2/c1-49(2)40-16-6-3-12-38(40)48-41(49)17-10-18-42(48)50(32-25-26-36-35-11-4-7-19-43(35)52-46(36)29-32)31-23-21-30(22-24-31)33-14-9-15-37-34(33)27-28-45-47(37)39-13-5-8-20-44(39)51-45/h3-29H,1-2H3
InChIKeyLDMZKALLGRLPDP-UHFFFAOYSA-N
MW699.94 g/mol
LogP15.02
Rot. Bonds4

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

N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine (PubChem CID 170044876) has the molecular formula C49H33NS2 and a molecular weight of 699.94 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
PubChem CID170044876
Molecular FormulaC49H33NS2
Molecular Weight699.94 g/mol
Exact Mass699.21
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cccc5c4ccc4sc6ccccc6c45)cc3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C49H33NS2/c1-49(2)40-16-6-3-12-38(40)48-41(49)17-10-18-42(48)50(32-25-26-36-35-11-4-7-19-43(35)52-46(36)29-32)31-23-21-30(22-24-31)33-14-9-15-37-34(33)27-28-45-47(37)39-13-5-8-20-44(39)51-45/h3-29H,1-2H3
InChIKeyLDMZKALLGRLPDP-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

N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170140279
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine
CID 170044787
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
N-(2-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568036
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine (CID 170044876) is N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4cccc5c4ccc4sc6ccccc6c45)cc3)c3ccc4c(c3)sc3ccccc34)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is LDMZKALLGRLPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS2/c1-49(2)40-16-6-3-12-38(40)48-41(49)17-10-18-42(48)50(32-25-26-36-35-11-4-7-19-43(35)52-46(36)29-32)31-23-21-30(22-24-31)33-14-9-15-37-34(33)27-28-45-47(37)39-13-5-8-20-44(39)51-45/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-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-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 170044876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).