N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine

C51H41NS — CID 168802208

IUPACN-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)c2ccc3ccccc3c2-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C51H41NS/c1-50(2,3)35-22-24-36(25-23-35)52(37-26-27-39-42-29-33-14-6-7-15-34(33)30-43(42)51(4,5)44(39)31-37)45-28-21-32-13-8-9-16-38(32)48(45)41-18-12-20-47-49(41)40-17-10-11-19-46(40)53-47/h6-31H,1-5H3
InChIKeyNGQZMQWTQIXVEN-UHFFFAOYSA-N
MW699.96 g/mol
LogP15.10
Rot. Bonds4

About N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine

N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine (PubChem CID 168802208) has the molecular formula C51H41NS and a molecular weight of 699.96 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine
PubChem CID168802208
Molecular FormulaC51H41NS
Molecular Weight699.96 g/mol
Exact Mass699.30
IUPAC NameN-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)c2ccc3ccccc3c2-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C51H41NS/c1-50(2,3)35-22-24-36(25-23-35)52(37-26-27-39-42-29-33-14-6-7-15-34(33)30-43(42)51(4,5)44(39)31-37)45-28-21-32-13-8-9-16-38(32)48(45)41-18-12-20-47-49(41)40-17-10-11-19-46(40)53-47/h6-31H,1-5H3
InChIKeyNGQZMQWTQIXVEN-UHFFFAOYSA-N
XLogP15.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.96
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine
CID 168801945
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-1-amine
CID 164774642
N-(4-tert-butylphenyl)-N-(1-dibenzofuran-4-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine
CID 168802469
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-dimethylfluoren-2-amine
CID 168801821
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-11,11-dimethylbenzo[b]fluoren-3-amine
CID 168801947
N-(11,11-dimethylbenzo[b]fluoren-3-yl)-N-(1-naphthalen-1-ylnaphthalen-2-yl)dibenzothiophen-2-amine
CID 163846166
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-11,11-dimethylbenzo[b]fluoren-3-amine
CID 168802268
11,11-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-(1-naphthalen-1-ylnaphthalen-2-yl)benzo[b]fluoren-2-amine
CID 164774822
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 156522863
N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848
N-[1-[2-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-9,9-dimethyl-N-(4-tritylphenyl)fluoren-2-amine
CID 168802223
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 168802173

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine (CID 168802208) is N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)c2ccc3ccccc3c2-c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine?
The InChIKey is NGQZMQWTQIXVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41NS/c1-50(2,3)35-22-24-36(25-23-35)52(37-26-27-39-42-29-33-14-6-7-15-34(33)30-43(42)51(4,5)44(39)31-37)45-28-21-32-13-8-9-16-38(32)48(45)41-18-12-20-47-49(41)40-17-10-11-19-46(40)53-47/h6-31H,1-5H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine?
N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine has a molecular weight of 699.96 g/mol, XLogP of 15.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(1-dibenzothiophen-1-ylnaphthalen-2-yl)-11,11-dimethylbenzo[b]fluoren-2-amine is sourced from PubChem (CID 168802208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).