N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine

C65H51NS — CID 176624759

IUPACN-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2cccc(C3(c4cccc(N(c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5cc(-c6ccccc6)cc6sc7ccccc7c56)c4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C65H51NS/c1-3-15-46(16-4-1)48-19-13-20-51(36-48)65(58-26-10-7-23-55(58)56-24-8-11-27-59(56)65)52-21-14-22-54(39-52)66(53-31-29-50(30-32-53)64-40-43-33-44(41-64)35-45(34-43)42-64)60-37-49(47-17-5-2-6-18-47)38-62-63(60)57-25-9-12-28-61(57)67-62/h1-32,36-39,43-45H,33-35,40-42H2
InChIKeyIRVBKPBBHWCBSB-UHFFFAOYSA-N
MW878.20 g/mol
LogP17.69
Rot. Bonds8

About N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine

N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine (PubChem CID 176624759) has the molecular formula C65H51NS and a molecular weight of 878.20 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine
PubChem CID176624759
Molecular FormulaC65H51NS
Molecular Weight878.20 g/mol
Exact Mass877.37
IUPAC NameN-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2cccc(C3(c4cccc(N(c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5cc(-c6ccccc6)cc6sc7ccccc7c56)c4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C65H51NS/c1-3-15-46(16-4-1)48-19-13-20-51(36-48)65(58-26-10-7-23-55(58)56-24-8-11-27-59(56)65)52-21-14-22-54(39-52)66(53-31-29-50(30-32-53)64-40-43-33-44(41-64)35-45(34-43)42-64)60-37-49(47-17-5-2-6-18-47)38-62-63(60)57-25-9-12-28-61(57)67-62/h1-32,36-39,43-45H,33-35,40-42H2
InChIKeyIRVBKPBBHWCBSB-UHFFFAOYSA-N
XLogP17.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.20
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
7-(9-phenylfluoren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-1-amine
CID 163485667
N-[8-[4-(1-adamantyl)phenyl]dibenzofuran-1-yl]-9-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-2-amine
CID 176759710
N,8-diphenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 138669021
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenyl-3-(9-phenylfluoren-9-yl)aniline;9,9-dimethyl-N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]fluoren-4-amine;N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-1-amine
CID 162180065
N-dibenzothiophen-4-yl-8-(9-phenylfluoren-9-yl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 163497598
N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839391
N-(4-dibenzothiophen-3-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839988
8-(9-phenylfluoren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;N-phenyl-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 163980178
N-dibenzothiophen-1-yl-9-phenyl-6-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)carbazol-3-amine
CID 167214656

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine (CID 176624759) is N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine is c1ccc(-c2cccc(C3(c4cccc(N(c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5cc(-c6ccccc6)cc6sc7ccccc7c56)c4)c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine?
The InChIKey is IRVBKPBBHWCBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51NS/c1-3-15-46(16-4-1)48-19-13-20-51(36-48)65(58-26-10-7-23-55(58)56-24-8-11-27-59(56)65)52-21-14-22-54(39-52)66(53-31-29-50(30-32-53)64-40-43-33-44(41-64)35-45(34-43)42-64)60-37-49(47-17-5-2-6-18-47)38-62-63(60)57-25-9-12-28-61(57)67-62/h1-32,36-39,43-45H,33-35,40-42H2.
What are the key properties of N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine?
N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine has a molecular weight of 878.20 g/mol, XLogP of 17.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-3-phenyl-N-[3-[9-(3-phenylphenyl)fluoren-9-yl]phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 176624759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).