N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine

C56H41NS — CID 167232236

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4cccc5c4c3-c3ccc(-c4ccc6ccccc6c4)cc3C5(C)C)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C56H41NS/c1-55(2)45-19-9-7-16-40(45)41-29-27-39(33-48(41)55)57(50-21-12-18-43-42-17-8-10-22-51(42)58-54(43)50)49-30-26-35-15-11-20-46-52(35)53(49)44-28-25-38(32-47(44)56(46,3)4)37-24-23-34-13-5-6-14-36(34)31-37/h5-33H,1-4H3
InChIKeyRMVRMHSFTSPRAS-UHFFFAOYSA-N
MW760.02 g/mol
LogP16.11
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine

N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine (PubChem CID 167232236) has the molecular formula C56H41NS and a molecular weight of 760.02 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine
PubChem CID167232236
Molecular FormulaC56H41NS
Molecular Weight760.02 g/mol
Exact Mass759.30
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4cccc5c4c3-c3ccc(-c4ccc6ccccc6c4)cc3C5(C)C)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C56H41NS/c1-55(2)45-19-9-7-16-40(45)41-29-27-39(33-48(41)55)57(50-21-12-18-43-42-17-8-10-22-51(42)58-54(43)50)49-30-26-35-15-11-20-46-52(35)53(49)44-28-25-38(32-47(44)56(46,3)4)37-24-23-34-13-5-6-14-36(34)31-37/h5-33H,1-4H3
InChIKeyRMVRMHSFTSPRAS-UHFFFAOYSA-N
XLogP16.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.02
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-4-amine
CID 172544925
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177114078
N-(9,9-dimethylfluoren-4-yl)-N-[4-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177113932
N-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 135277767
N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine
CID 177294684
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-2-(4-phenylphenyl)dibenzothiophen-4-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)dibenzothiophen-4-amine;N-(4-naphthalen-2-ylphenyl)-N,2-bis(4-phenylphenyl)dibenzothiophen-4-amine
CID 160590629
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
N-(9,9-dimethylfluoren-2-yl)-N-(2,4-diphenylphenyl)-2-naphthalen-2-yldibenzothiophen-4-amine;N-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-N-phenyldibenzothiophen-4-amine;N-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-yl-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 159884801
N-(2-dibenzothiophen-2-yl-3-naphthalen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 167293330
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961
N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-9-phenylbenzo[a]phenalen-1-amine
CID 167232083

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine (CID 167232236) is N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4cccc5c4c3-c3ccc(-c4ccc6ccccc6c4)cc3C5(C)C)c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine?
The InChIKey is RMVRMHSFTSPRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41NS/c1-55(2)45-19-9-7-16-40(45)41-29-27-39(33-48(41)55)57(50-21-12-18-43-42-17-8-10-22-51(42)58-54(43)50)49-30-26-35-15-11-20-46-52(35)53(49)44-28-25-38(32-47(44)56(46,3)4)37-24-23-34-13-5-6-14-36(34)31-37/h5-33H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine has a molecular weight of 760.02 g/mol, XLogP of 16.11, 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-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine is sourced from PubChem (CID 167232236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).