N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine

C57H45NS — CID 170217891

IUPACN-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3ccc(N(c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)c4cccc5sc6ccccc6c45)cc3)c21
InChIInChI=1S/C57H45NS/c1-56(2)48-23-9-6-19-43(48)46-22-14-21-45(55(46)56)41-17-5-4-16-40(41)37-28-30-38(31-29-37)58(51-25-15-27-53-54(51)47-20-8-11-26-52(47)59-53)39-32-33-44-42-18-7-10-24-49(42)57(50(44)36-39)34-12-3-13-35-57/h4-11,14-33,36H,3,12-13,34-35H2,1-2H3
InChIKeyQDHASKITDFVZMK-UHFFFAOYSA-N
MW776.06 g/mol
LogP16.40
Rot. Bonds5

About N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine

N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine (PubChem CID 170217891) has the molecular formula C57H45NS and a molecular weight of 776.06 g/mol. Its IUPAC name is N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
PubChem CID170217891
Molecular FormulaC57H45NS
Molecular Weight776.06 g/mol
Exact Mass775.33
IUPAC NameN-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3ccc(N(c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)c4cccc5sc6ccccc6c45)cc3)c21
InChIInChI=1S/C57H45NS/c1-56(2)48-23-9-6-19-43(48)46-22-14-21-45(55(46)56)41-17-5-4-16-40(41)37-28-30-38(31-29-37)58(51-25-15-27-53-54(51)47-20-8-11-26-52(47)59-53)39-32-33-44-42-18-7-10-24-49(42)57(50(44)36-39)34-12-3-13-35-57/h4-11,14-33,36H,3,12-13,34-35H2,1-2H3
InChIKeyQDHASKITDFVZMK-UHFFFAOYSA-N
XLogP16.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.06
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217448
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217420
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-naphthalen-1-ylspiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170216061
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-2-yl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217768
N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-3-amine
CID 170119142
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]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217349
N-[2-(4-tert-butylphenyl)phenyl]-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170215895
N-(4-tert-butylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170218153
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217209
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[2-(3,4-diphenylphenyl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 170217297

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?
The IUPAC name of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine (CID 170217891) is N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine.
What is the SMILES notation for N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?
The canonical SMILES for N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3-c3ccc(N(c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)c4cccc5sc6ccccc6c45)cc3)c21.
What is the InChIKey of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?
The InChIKey is QDHASKITDFVZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45NS/c1-56(2)48-23-9-6-19-43(48)46-22-14-21-45(55(46)56)41-17-5-4-16-40(41)37-28-30-38(31-29-37)58(51-25-15-27-53-54(51)47-20-8-11-26-52(47)59-53)39-32-33-44-42-18-7-10-24-49(42)57(50(44)36-39)34-12-3-13-35-57/h4-11,14-33,36H,3,12-13,34-35H2,1-2H3.
What are the key properties of N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine?
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine has a molecular weight of 776.06 g/mol, XLogP of 16.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine is sourced from PubChem (CID 170217891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).