N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine

C63H52N2S — CID 170250157

IUPACN-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2cc(-c3ccccc3)cc(-c3cc4c(cc3Nc3ccc(-c5ccccc5)cc3)C(C)(C)c3ccccc3-4)c2)c2csc3ccccc23)c(-c2ccccc2)c1
InChIInChI=1S/C63H52N2S/c1-62(2,3)48-31-34-59(54(38-48)45-23-13-8-14-24-45)65(60-41-66-61-28-18-16-26-52(60)61)50-36-46(43-21-11-7-12-22-43)35-47(37-50)53-39-55-51-25-15-17-27-56(51)63(4,5)57(55)40-58(53)64-49-32-29-44(30-33-49)42-19-9-6-10-20-42/h6-41,64H,1-5H3
InChIKeyUQTCUYKKUXRQPR-UHFFFAOYSA-N
MW869.19 g/mol
LogP18.39
Rot. Bonds9

About N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine

N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine (PubChem CID 170250157) has the molecular formula C63H52N2S and a molecular weight of 869.19 g/mol. Its IUPAC name is N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine
PubChem CID170250157
Molecular FormulaC63H52N2S
Molecular Weight869.19 g/mol
Exact Mass868.39
IUPAC NameN-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine
SMILESCC(C)(C)c1ccc(N(c2cc(-c3ccccc3)cc(-c3cc4c(cc3Nc3ccc(-c5ccccc5)cc3)C(C)(C)c3ccccc3-4)c2)c2csc3ccccc23)c(-c2ccccc2)c1
InChIInChI=1S/C63H52N2S/c1-62(2,3)48-31-34-59(54(38-48)45-23-13-8-14-24-45)65(60-41-66-61-28-18-16-26-52(60)61)50-36-46(43-21-11-7-12-22-43)35-47(37-50)53-39-55-51-25-15-17-27-56(51)63(4,5)57(55)40-58(53)64-49-32-29-44(30-33-49)42-19-9-6-10-20-42/h6-41,64H,1-5H3
InChIKeyUQTCUYKKUXRQPR-UHFFFAOYSA-N
XLogP18.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.19
LogP ≤ 518.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-tert-butyl-2-phenylphenyl)-9,9-dimethylfluoren-3-amine
CID 164550755
9,9-dimethyl-2-phenyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 169039509
N-(9,9-dimethylfluoren-2-yl)-N-(2,4-diphenylphenyl)-2-phenyldibenzothiophen-4-amine
CID 140919518
3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 58389701
N-[4-[4-(4-tert-butylphenyl)phenyl]-2-phenylphenyl]-9,9-dimethyl-N-[1-(2-phenylphenyl)naphthalen-2-yl]fluoren-3-amine
CID 168802051
10-benzhydrylidene-N-(4-tert-butyl-2-phenylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylanthracen-2-amine
CID 169284425
CID 174016389
CID 174016389
10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88997003
N-[4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]-2-phenylaniline
CID 168764863
N,N-bis(4-tert-butylphenyl)-3,5-bis(9,9-dimethylfluoren-2-yl)aniline
CID 58389668
N-(4-tert-butyl-2-phenylphenyl)-N-[1-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-2-yl]dibenzofuran-2-amine
CID 168802493
N-[5-tert-butyl-3-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-2-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine;N-[5-tert-butyl-3-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-2-phenylphenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 158181473

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine?
The IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine (CID 170250157) is N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine is CC(C)(C)c1ccc(N(c2cc(-c3ccccc3)cc(-c3cc4c(cc3Nc3ccc(-c5ccccc5)cc3)C(C)(C)c3ccccc3-4)c2)c2csc3ccccc23)c(-c2ccccc2)c1.
What is the InChIKey of N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine?
The InChIKey is UQTCUYKKUXRQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52N2S/c1-62(2,3)48-31-34-59(54(38-48)45-23-13-8-14-24-45)65(60-41-66-61-28-18-16-26-52(60)61)50-36-46(43-21-11-7-12-22-43)35-47(37-50)53-39-55-51-25-15-17-27-56(51)63(4,5)57(55)40-58(53)64-49-32-29-44(30-33-49)42-19-9-6-10-20-42/h6-41,64H,1-5H3.
What are the key properties of N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine?
N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine has a molecular weight of 869.19 g/mol, XLogP of 18.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-phenylphenyl)-N-[3-[9,9-dimethyl-2-(4-phenylanilino)fluoren-3-yl]-5-phenylphenyl]-1-benzothiophen-3-amine is sourced from PubChem (CID 170250157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).