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

C54H39NS2 — CID 118405241

IUPACN-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccc5c(sc6ccccc65)c3-4)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C54H39NS2/c1-53(2)43-28-26-39-37-14-8-10-16-47(37)56-51(39)49(43)41-24-22-35(30-45(41)53)55(34-20-18-33(19-21-34)32-12-6-5-7-13-32)36-23-25-42-46(31-36)54(3,4)44-29-27-40-38-15-9-11-17-48(38)57-52(40)50(42)44/h5-31H,1-4H3
InChIKeyOIMOUCJIZZRPJF-UHFFFAOYSA-N
MW766.05 g/mol
LogP16.17
Rot. Bonds4

About 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

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 (PubChem CID 118405241) has the molecular formula C54H39NS2 and a molecular weight of 766.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
PubChem CID118405241
Molecular FormulaC54H39NS2
Molecular Weight766.05 g/mol
Exact Mass765.25
IUPAC NameN-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccc5c(sc6ccccc65)c3-4)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C54H39NS2/c1-53(2)43-28-26-39-37-14-8-10-16-47(37)56-51(39)49(43)41-24-22-35(30-45(41)53)55(34-20-18-33(19-21-34)32-12-6-5-7-13-32)36-23-25-42-46(31-36)54(3,4)44-29-27-40-38-15-9-11-17-48(38)57-52(40)50(42)44/h5-31H,1-4H3
InChIKeyOIMOUCJIZZRPJF-UHFFFAOYSA-N
XLogP16.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.05
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
7,7-dimethyl-N,N-dinaphthalen-2-ylfluoreno[5,6-b][1]benzothiol-9-amine
CID 158075221
7,7-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)fluoreno[4,3-b][1]benzothiol-10-amine
CID 118405294
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-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]fluoren-2-amine
CID 135277566
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-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-6,7-diphenylfluoren-2-amine
CID 70808691
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-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 70808719
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 70808776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccc5c(sc6ccccc65)c3-4)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 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?
The InChIKey is OIMOUCJIZZRPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NS2/c1-53(2)43-28-26-39-37-14-8-10-16-47(37)56-51(39)49(43)41-24-22-35(30-45(41)53)55(34-20-18-33(19-21-34)32-12-6-5-7-13-32)36-23-25-42-46(31-36)54(3,4)44-29-27-40-38-15-9-11-17-48(38)57-52(40)50(42)44/h5-31H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 766.05 g/mol, XLogP of 16.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118405241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).