N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine

C62H49NS — CID 176624750

IUPACN-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(Cc3cccc(-c4ccccc4C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3ccc(C4CCCCC4)cc3)c3c2sc2ccccc23)cc1
InChIInChI=1S/C62H49NS/c1-4-20-44(21-5-1)45-35-37-49(38-36-45)63(58-40-39-51(46-22-6-2-7-23-46)61-60(58)54-30-13-17-34-59(54)64-61)42-43-19-18-24-47(41-43)50-27-10-14-31-55(50)62(48-25-8-3-9-26-48)56-32-15-11-28-52(56)53-29-12-16-33-57(53)62/h2-3,6-19,22-41,44H,1,4-5,20-21,42H2
InChIKeyGSQJZCVGYGGWDX-UHFFFAOYSA-N
MW840.15 g/mol
LogP17.14
Rot. Bonds9

About N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine

N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine (PubChem CID 176624750) has the molecular formula C62H49NS and a molecular weight of 840.15 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine
PubChem CID176624750
Molecular FormulaC62H49NS
Molecular Weight840.15 g/mol
Exact Mass839.36
IUPAC NameN-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(Cc3cccc(-c4ccccc4C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3ccc(C4CCCCC4)cc3)c3c2sc2ccccc23)cc1
InChIInChI=1S/C62H49NS/c1-4-20-44(21-5-1)45-35-37-49(38-36-45)63(58-40-39-51(46-22-6-2-7-23-46)61-60(58)54-30-13-17-34-59(54)64-61)42-43-19-18-24-47(41-43)50-27-10-14-31-55(50)62(48-25-8-3-9-26-48)56-32-15-11-28-52(56)53-29-12-16-33-57(53)62/h2-3,6-19,22-41,44H,1,4-5,20-21,42H2
InChIKeyGSQJZCVGYGGWDX-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.15
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyclohexylphenyl)-4-phenyl-N-[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophen-1-amine
CID 176624734
N-(9,9-dimethylfluoren-2-yl)-4-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-1-amine
CID 176624728
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyldibenzothiophen-1-amine
CID 168847833
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyldibenzothiophen-1-amine
CID 168847919
2-[4-(9,9-diphenylfluoren-3-yl)dibenzothiophen-1-yl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-phenylaniline
CID 166987952
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 168847706
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenyldibenzothiophen-1-amine
CID 168847778
N-[4-[4-[4-(N-[4-(4-cyclohexylphenyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 176611605
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyldibenzothiophen-1-amine
CID 168847943
N-(3-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 118405991
N-(4-cyclohexylphenyl)-N-(5,5-dimethyldibenzothiophen-2-yl)-9-(9-phenylfluoren-9-yl)dibenzothiophen-2-amine
CID 174328248
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine?
The IUPAC name of N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine (CID 176624750) is N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine is c1ccc(-c2ccc(N(Cc3cccc(-c4ccccc4C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c3ccc(C4CCCCC4)cc3)c3c2sc2ccccc23)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine?
The InChIKey is GSQJZCVGYGGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49NS/c1-4-20-44(21-5-1)45-35-37-49(38-36-45)63(58-40-39-51(46-22-6-2-7-23-46)61-60(58)54-30-13-17-34-59(54)64-61)42-43-19-18-24-47(41-43)50-27-10-14-31-55(50)62(48-25-8-3-9-26-48)56-32-15-11-28-52(56)53-29-12-16-33-57(53)62/h2-3,6-19,22-41,44H,1,4-5,20-21,42H2.
What are the key properties of N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine?
N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine has a molecular weight of 840.15 g/mol, XLogP of 17.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-4-phenyl-N-[[3-[2-(9-phenylfluoren-9-yl)phenyl]phenyl]methyl]dibenzothiophen-1-amine is sourced from PubChem (CID 176624750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).