N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline

C57H43NS — CID 170140102

IUPACN-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)C3C=CC=CC3c3ccccc3-c3ccccc3)cccc21
InChIInChI=1S/C57H43NS/c1-57(2)50-26-12-8-24-49(50)56-48(25-16-27-51(56)57)45-22-10-14-29-53(45)58(52-28-13-9-21-44(52)43-20-7-6-19-42(43)39-17-4-3-5-18-39)41-34-31-38(32-35-41)40-33-36-47-46-23-11-15-30-54(46)59-55(47)37-40/h3-37,44,52H,1-2H3
InChIKeyZHZQHZNFBKOKKS-UHFFFAOYSA-N
MW774.05 g/mol
LogP15.78
Rot. Bonds7

About N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline

N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 170140102) has the molecular formula C57H43NS and a molecular weight of 774.05 g/mol. Its IUPAC name is N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
PubChem CID170140102
Molecular FormulaC57H43NS
Molecular Weight774.05 g/mol
Exact Mass773.31
IUPAC NameN-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)C3C=CC=CC3c3ccccc3-c3ccccc3)cccc21
InChIInChI=1S/C57H43NS/c1-57(2)50-26-12-8-24-49(50)56-48(25-16-27-51(56)57)45-22-10-14-29-53(45)58(52-28-13-9-21-44(52)43-20-7-6-19-42(43)39-17-4-3-5-18-39)41-34-31-38(32-35-41)40-33-36-47-46-23-11-15-30-54(46)59-55(47)37-40/h3-37,44,52H,1-2H3
InChIKeyZHZQHZNFBKOKKS-UHFFFAOYSA-N
XLogP15.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.05
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-dibenzothiophen-3-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylaniline
CID 170140442
2-dibenzothiophen-3-yl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenylaniline
CID 170140456
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 169039618
N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 170143251
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170141581
N-(2-dibenzothiophen-3-yl-3-phenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 170666062
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-1-yl)-N-[3-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 170665703
2-dibenzothiophen-3-yl-N-[3-(9,9-dimethyl-5,7-diphenylfluoren-3-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 168839721
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 163519778
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
The IUPAC name of N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline (CID 170140102) is N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline is CC1(C)c2ccccc2-c2c(-c3ccccc3N(c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)C3C=CC=CC3c3ccccc3-c3ccccc3)cccc21.
What is the InChIKey of N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
The InChIKey is ZHZQHZNFBKOKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43NS/c1-57(2)50-26-12-8-24-49(50)56-48(25-16-27-51(56)57)45-22-10-14-29-53(45)58(52-28-13-9-21-44(52)43-20-7-6-19-42(43)39-17-4-3-5-18-39)41-34-31-38(32-35-41)40-33-36-47-46-23-11-15-30-54(46)59-55(47)37-40/h3-37,44,52H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 774.05 g/mol, XLogP of 15.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[6-(2-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 170140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).