N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine

C58H43NS — CID 170216934

IUPACN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)c3ccccc3-c3cccc4sc5c6ccccc6ccc5c34)cc21
InChIInChI=1S/C58H43NS/c1-57(2)48-26-11-7-19-39(48)41-34-32-37(35-50(41)57)59(52-29-14-10-22-43(52)46-25-15-24-45-40-20-8-12-27-49(40)58(3,4)55(45)46)51-28-13-9-21-42(51)44-23-16-30-53-54(44)47-33-31-36-17-5-6-18-38(36)56(47)60-53/h5-35H,1-4H3
InChIKeyCNVFCMKZYBUGGI-UHFFFAOYSA-N
MW786.06 g/mol
LogP16.62
Rot. Bonds5

About N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine (PubChem CID 170216934) has the molecular formula C58H43NS and a molecular weight of 786.06 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
PubChem CID170216934
Molecular FormulaC58H43NS
Molecular Weight786.06 g/mol
Exact Mass785.31
IUPAC NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)c3ccccc3-c3cccc4sc5c6ccccc6ccc5c34)cc21
InChIInChI=1S/C58H43NS/c1-57(2)48-26-11-7-19-39(48)41-34-32-37(35-50(41)57)59(52-29-14-10-22-43(52)46-25-15-24-45-40-20-8-12-27-49(40)58(3,4)55(45)46)51-28-13-9-21-42(51)44-23-16-30-53-54(44)47-33-31-36-17-5-6-18-38(36)56(47)60-53/h5-35H,1-4H3
InChIKeyCNVFCMKZYBUGGI-UHFFFAOYSA-N
XLogP16.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.06
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170216259
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217191
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170215780
N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenanthren-2-amine
CID 170216868
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170215897
4-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)aniline
CID 170217739
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263739
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583414
2-dibenzothiophen-1-yl-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 167326460
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]phenanthren-2-amine
CID 170142102
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217272

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine (CID 170216934) is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3-c3cccc4c3C(C)(C)c3ccccc3-4)c3ccccc3-c3cccc4sc5c6ccccc6ccc5c34)cc21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine?
The InChIKey is CNVFCMKZYBUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NS/c1-57(2)48-26-11-7-19-39(48)41-34-32-37(35-50(41)57)59(52-29-14-10-22-43(52)46-25-15-24-45-40-20-8-12-27-49(40)58(3,4)55(45)46)51-28-13-9-21-42(51)44-23-16-30-53-54(44)47-33-31-36-17-5-6-18-38(36)56(47)60-53/h5-35H,1-4H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine?
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine has a molecular weight of 786.06 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine is sourced from PubChem (CID 170216934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).