N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine

C61H45NS — CID 139459991

IUPACN-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccc5c(sc6ccccc65)c3-4)c3cccc4c3C3C=CC=CC3C4(C)C)cc21
InChIInChI=1S/C61H45NS/c1-59(2)47-22-11-8-20-44(47)56-50(59)25-15-26-54(56)62(36-28-30-41-38-16-5-10-21-46(38)60(3,4)52(41)34-36)37-29-31-45-53(35-37)61(48-23-12-6-17-39(48)40-18-7-13-24-49(40)61)51-33-32-43-42-19-9-14-27-55(42)63-58(43)57(45)51/h5-35,44,47H,1-4H3
InChIKeyIHNTWEZUTPIYMO-UHFFFAOYSA-N
MW824.11 g/mol
LogP16.29
Rot. Bonds3

About N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine

N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine (PubChem CID 139459991) has the molecular formula C61H45NS and a molecular weight of 824.11 g/mol. Its IUPAC name is N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine.

Molecular Properties

Compound NameN-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine
PubChem CID139459991
Molecular FormulaC61H45NS
Molecular Weight824.11 g/mol
Exact Mass823.33
IUPAC NameN-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccc5c(sc6ccccc65)c3-4)c3cccc4c3C3C=CC=CC3C4(C)C)cc21
InChIInChI=1S/C61H45NS/c1-59(2)47-22-11-8-20-44(47)56-50(59)25-15-26-54(56)62(36-28-30-41-38-16-5-10-21-46(38)60(3,4)52(41)34-36)37-29-31-45-53(35-37)61(48-23-12-6-17-39(48)40-18-7-13-24-49(40)61)51-33-32-43-42-19-9-14-27-55(42)63-58(43)57(45)51/h5-35,44,47H,1-4H3
InChIKeyIHNTWEZUTPIYMO-UHFFFAOYSA-N
XLogP16.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.11
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine
CID 130463180
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463220
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)fluoren-2-amine
CID 121391711
N-[4-(4-methylphenyl)phenyl]-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(2-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(3-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(4-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 159179236
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
CID 118405309
N,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]-2-phenylphenyl]-N-methylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-3-amine
CID 174165870
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]triphenylen-2-amine;N-(9,9-dimethylfluoren-2-yl)-4-phenyl-N-triphenylen-2-yldibenzothiophen-3-amine;N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;4-phenyl-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine;4-phenyl-N-(4-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-3-amine
CID 160539416
3'-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-1-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine;3'-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine;3'-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-3-yl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 158833801

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine?
The IUPAC name of N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine (CID 139459991) is N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine.
What is the SMILES notation for N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine?
The canonical SMILES for N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccc5c(sc6ccccc65)c3-4)c3cccc4c3C3C=CC=CC3C4(C)C)cc21.
What is the InChIKey of N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine?
The InChIKey is IHNTWEZUTPIYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45NS/c1-59(2)47-22-11-8-20-44(47)56-50(59)25-15-26-54(56)62(36-28-30-41-38-16-5-10-21-46(38)60(3,4)52(41)34-36)37-29-31-45-53(35-37)61(48-23-12-6-17-39(48)40-18-7-13-24-49(40)61)51-33-32-43-42-19-9-14-27-55(42)63-58(43)57(45)51/h5-35,44,47H,1-4H3.
What are the key properties of N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine?
N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine has a molecular weight of 824.11 g/mol, XLogP of 16.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethyl-4b,8a-dihydrofluoren-4-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzothiole]-9'-amine is sourced from PubChem (CID 139459991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).