N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine

C57H43NS — CID 156550065

IUPACN-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc3)c3ccc(-c4ccc5c(c4)C(C)(C)c4c-5sc5ccccc45)cc3)cc21
InChIInChI=1S/C57H43NS/c1-56(2)50-15-9-7-13-45(50)46-30-28-43(34-52(46)56)58(41-24-19-35(20-25-41)37-17-18-40-31-39-11-5-6-12-44(39)49(40)32-37)42-26-21-36(22-27-42)38-23-29-47-51(33-38)57(3,4)54-48-14-8-10-16-53(48)59-55(47)54/h5-30,32-34H,31H2,1-4H3
InChIKeyJQEKMTHBGCCOKU-UHFFFAOYSA-N
MW774.04 g/mol
LogP15.89
Rot. Bonds5

About N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine

N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine (PubChem CID 156550065) has the molecular formula C57H43NS and a molecular weight of 774.04 g/mol. Its IUPAC name is N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
PubChem CID156550065
Molecular FormulaC57H43NS
Molecular Weight774.04 g/mol
Exact Mass773.31
IUPAC NameN-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc3)c3ccc(-c4ccc5c(c4)C(C)(C)c4c-5sc5ccccc45)cc3)cc21
InChIInChI=1S/C57H43NS/c1-56(2)50-15-9-7-13-45(50)46-30-28-43(34-52(46)56)58(41-24-19-35(20-25-41)37-17-18-40-31-39-11-5-6-12-44(39)49(40)32-37)42-26-21-36(22-27-42)38-23-29-47-51(33-38)57(3,4)54-48-14-8-10-16-53(48)59-55(47)54/h5-30,32-34H,31H2,1-4H3
InChIKeyJQEKMTHBGCCOKU-UHFFFAOYSA-N
XLogP15.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.04
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 156549343
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-amine
CID 167177573
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156550262
N-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N,9,9-triphenylfluoren-2-amine
CID 156550221
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 156550254
9,9-dimethyl-N-[4-(3-pentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 166881122
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
2-(9H-fluoren-3-yl)-9,9-dimethylfluorene
CID 144953405
7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 156549342
N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 156550210
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine?
The IUPAC name of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine (CID 156550065) is N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine?
The canonical SMILES for N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc3)c3ccc(-c4ccc5c(c4)C(C)(C)c4c-5sc5ccccc45)cc3)cc21.
What is the InChIKey of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine?
The InChIKey is JQEKMTHBGCCOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43NS/c1-56(2)50-15-9-7-13-45(50)46-30-28-43(34-52(46)56)58(41-24-19-35(20-25-41)37-17-18-40-31-39-11-5-6-12-44(39)49(40)32-37)42-26-21-36(22-27-42)38-23-29-47-51(33-38)57(3,4)54-48-14-8-10-16-53(48)59-55(47)54/h5-30,32-34H,31H2,1-4H3.
What are the key properties of N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine?
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine has a molecular weight of 774.04 g/mol, XLogP of 15.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N-[4-(9H-fluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 156550065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).