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

C60H45NS — CID 170217191

IUPACN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3)c3ccc4c(c3)C3(CCCC3)c3ccccc3-4)c21
InChIInChI=1S/C60H45NS/c1-59(2)51-23-8-5-18-45(51)48-21-13-22-49(57(48)59)47-19-7-10-25-54(47)61(41-32-34-46-44-17-6-9-24-52(44)60(53(46)37-41)35-11-12-36-60)40-30-27-39(28-31-40)42-20-14-26-55-56(42)50-33-29-38-15-3-4-16-43(38)58(50)62-55/h3-10,13-34,37H,11-12,35-36H2,1-2H3
InChIKeyAZUTYKKXDJDVBQ-UHFFFAOYSA-N
MW812.09 g/mol
LogP17.16
Rot. Bonds5

About 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

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 (PubChem CID 170217191) has the molecular formula C60H45NS and a molecular weight of 812.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
PubChem CID170217191
Molecular FormulaC60H45NS
Molecular Weight812.09 g/mol
Exact Mass811.33
IUPAC NameN-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3)c3ccc4c(c3)C3(CCCC3)c3ccccc3-4)c21
InChIInChI=1S/C60H45NS/c1-59(2)51-23-8-5-18-45(51)48-21-13-22-49(57(48)59)47-19-7-10-25-54(47)61(41-32-34-46-44-17-6-9-24-52(44)60(53(46)37-41)35-11-12-36-60)40-30-27-39(28-31-40)42-20-14-26-55-56(42)50-33-29-38-15-3-4-16-43(38)58(50)62-55/h3-10,13-34,37H,11-12,35-36H2,1-2H3
InChIKeyAZUTYKKXDJDVBQ-UHFFFAOYSA-N
XLogP17.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.09
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216077
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-naphthalen-1-ylspiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216061
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-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
CID 170217891
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-[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
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217349
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216024
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170216462
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5sc6c7ccccc7ccc6c45)cc3)c3ccc4c(c3)C3(CCCC3)c3ccccc3-4)c21.
What is the InChIKey of 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?
The InChIKey is AZUTYKKXDJDVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NS/c1-59(2)51-23-8-5-18-45(51)48-21-13-22-49(57(48)59)47-19-7-10-25-54(47)61(41-32-34-46-44-17-6-9-24-52(44)60(53(46)37-41)35-11-12-36-60)40-30-27-39(28-31-40)42-20-14-26-55-56(42)50-33-29-38-15-3-4-16-43(38)58(50)62-55/h3-10,13-34,37H,11-12,35-36H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 812.09 g/mol, XLogP of 17.16, 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]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine is sourced from PubChem (CID 170217191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).