N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine

C50H39NS — CID 118146239

IUPACN-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc3)c3ccc(-c4csc5ccccc45)cc3)cc21
InChIInChI=1S/C50H39NS/c1-49(2)44-17-9-6-14-41(44)48-37(15-11-18-45(48)49)32-20-24-34(25-21-32)51(35-26-22-33(23-27-35)42-31-52-47-19-10-7-13-40(42)47)36-28-29-39-38-12-5-8-16-43(38)50(3,4)46(39)30-36/h5-31H,1-4H3
InChIKeyDLXOLIKGIHOZPB-UHFFFAOYSA-N
MW685.94 g/mol
LogP14.32
Rot. Bonds5

About N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine

N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine (PubChem CID 118146239) has the molecular formula C50H39NS and a molecular weight of 685.94 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
PubChem CID118146239
Molecular FormulaC50H39NS
Molecular Weight685.94 g/mol
Exact Mass685.28
IUPAC NameN-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc3)c3ccc(-c4csc5ccccc45)cc3)cc21
InChIInChI=1S/C50H39NS/c1-49(2)44-17-9-6-14-41(44)48-37(15-11-18-45(48)49)32-20-24-34(25-21-32)51(35-26-22-33(23-27-35)42-31-52-47-19-10-7-13-40(42)47)36-28-29-39-38-12-5-8-16-43(38)50(3,4)46(39)30-36/h5-31H,1-4H3
InChIKeyDLXOLIKGIHOZPB-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.94
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146460
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166825049
9,9-dimethyl-5-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155153854
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 163519778
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 137448805
N,N-bis(9,9-dimethyl-5-phenylfluoren-2-yl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 170179873
N,N-bis[4-(2,6-diphenylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168771647
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146115
N-(9,9-dimethylfluoren-2-yl)-N-(4-fluoranthen-3-ylphenyl)-9,9-dimethylfluoren-2-amine
CID 139498854
N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-5-phenylfluoren-3-amine
CID 169039545
6,6,12,12-tetramethyl-N,10-diphenyl-N-[4-(4-phenylphenyl)phenyl]indeno[1,2-b]fluoren-2-amine
CID 138455850

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine?
The IUPAC name of N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine (CID 118146239) is N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine.
What is the SMILES notation for N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine?
The canonical SMILES for N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc3)c3ccc(-c4csc5ccccc45)cc3)cc21.
What is the InChIKey of N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine?
The InChIKey is DLXOLIKGIHOZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39NS/c1-49(2)44-17-9-6-14-41(44)48-37(15-11-18-45(48)49)32-20-24-34(25-21-32)51(35-26-22-33(23-27-35)42-31-52-47-19-10-7-13-40(42)47)36-28-29-39-38-12-5-8-16-43(38)50(3,4)46(39)30-36/h5-31H,1-4H3.
What are the key properties of N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine?
N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine has a molecular weight of 685.94 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 118146239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).