N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine

C54H39NS — CID 118405309

IUPACN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3sc3ccccc35)C4(C)C)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C54H39NS/c1-53(2)47-27-23-33(30-45(47)51-48(53)28-26-43-42-18-10-12-20-50(42)56-52(43)51)55(34-22-25-41-40-17-9-11-19-46(40)54(3,4)49(41)31-34)32-21-24-39-37-15-6-5-13-35(37)36-14-7-8-16-38(36)44(39)29-32/h5-31H,1-4H3
InChIKeyTWOCIBGVGYGCRP-UHFFFAOYSA-N
MW733.98 g/mol
LogP15.60
Rot. Bonds3

About N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine

N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine (PubChem CID 118405309) has the molecular formula C54H39NS and a molecular weight of 733.98 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
PubChem CID118405309
Molecular FormulaC54H39NS
Molecular Weight733.98 g/mol
Exact Mass733.28
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3sc3ccccc35)C4(C)C)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
InChIInChI=1S/C54H39NS/c1-53(2)47-27-23-33(30-45(47)51-48(53)28-26-43-42-18-10-12-20-50(42)56-52(43)51)55(34-22-25-41-40-17-9-11-19-46(40)54(3,4)49(41)31-34)32-21-24-39-37-15-6-5-13-35(37)36-14-7-8-16-38(36)44(39)29-32/h5-31H,1-4H3
InChIKeyTWOCIBGVGYGCRP-UHFFFAOYSA-N
XLogP15.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine with MolForge

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Related Compounds

7,7-dimethyl-N,N-dinaphthalen-2-ylfluoreno[5,6-b][1]benzothiol-9-amine
CID 158075221
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
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-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-N-triphenylen-2-ylquinolin-4-amine
CID 144907082
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130465215
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
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
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-6-phenylbenzo[a]fluoren-8-amine
CID 170372796
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]fluoren-2-amine
CID 135277566
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-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine (CID 118405309) is N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)-c3c(ccc5c3sc3ccccc35)C4(C)C)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
The InChIKey is TWOCIBGVGYGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NS/c1-53(2)47-27-23-33(30-45(47)51-48(53)28-26-43-42-18-10-12-20-50(42)56-52(43)51)55(34-22-25-41-40-17-9-11-19-46(40)54(3,4)49(41)31-34)32-21-24-39-37-15-6-5-13-35(37)36-14-7-8-16-38(36)44(39)29-32/h5-31H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine?
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine has a molecular weight of 733.98 g/mol, XLogP of 15.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-triphenylen-2-ylfluoreno[4,3-b][1]benzothiol-10-amine is sourced from PubChem (CID 118405309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).