N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine

C47H33NS — CID 170138268

IUPACN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3cccc4c3ccc3ccccc34)c3cccc4sc5ccccc5c34)cccc21
InChIInChI=1S/C47H33NS/c1-47(2)38-21-8-5-17-36(38)45-35(20-11-22-39(45)47)33-16-6-9-23-40(33)48(42-25-13-27-44-46(42)37-18-7-10-26-43(37)49-44)41-24-12-19-32-31-15-4-3-14-30(31)28-29-34(32)41/h3-29H,1-2H3
InChIKeyYOYUFBUNJBMHMV-UHFFFAOYSA-N
MW643.86 g/mol
LogP13.80
Rot. Bonds4

About N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine

N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine (PubChem CID 170138268) has the molecular formula C47H33NS and a molecular weight of 643.86 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine
PubChem CID170138268
Molecular FormulaC47H33NS
Molecular Weight643.86 g/mol
Exact Mass643.23
IUPAC NameN-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2c(-c3ccccc3N(c3cccc4c3ccc3ccccc34)c3cccc4sc5ccccc5c34)cccc21
InChIInChI=1S/C47H33NS/c1-47(2)38-21-8-5-17-36(38)45-35(20-11-22-39(45)47)33-16-6-9-23-40(33)48(42-25-13-27-44-46(42)37-18-7-10-26-43(37)49-44)41-24-12-19-32-31-15-4-3-14-30(31)28-29-34(32)41/h3-29H,1-2H3
InChIKeyYOYUFBUNJBMHMV-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.86
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-dibenzothiophen-1-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 170143121
N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-(2-carbazol-9-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]phenanthren-1-amine
CID 170138083
N-(2-dibenzothiophen-3-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylaniline
CID 170140442
3-N-dibenzofuran-1-yl-3-N-dibenzothiophen-1-yl-1-N-(9,9-dimethylfluoren-4-yl)-1-N-naphthalen-1-yl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)benzene-1,3-diamine
CID 122634105
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
4-dibenzothiophen-1-yl-6-(9,9-dimethylfluoren-4-yl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 118888356
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine
CID 170044977
N-(2-dibenzothiophen-1-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 170140757

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine (CID 170138268) is N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine is CC1(C)c2ccccc2-c2c(-c3ccccc3N(c3cccc4c3ccc3ccccc34)c3cccc4sc5ccccc5c34)cccc21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine?
The InChIKey is YOYUFBUNJBMHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33NS/c1-47(2)38-21-8-5-17-36(38)45-35(20-11-22-39(45)47)33-16-6-9-23-40(33)48(42-25-13-27-44-46(42)37-18-7-10-26-43(37)49-44)41-24-12-19-32-31-15-4-3-14-30(31)28-29-34(32)41/h3-29H,1-2H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine?
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine has a molecular weight of 643.86 g/mol, XLogP of 13.80, 4 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-4-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-1-amine is sourced from PubChem (CID 170138268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).