N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C51H37NS — CID 169039618

IUPACN-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C51H37NS/c1-51(2)45-31-26-37(32-44(45)50-41(20-13-21-46(50)51)36-16-7-4-8-17-36)40-18-9-11-22-47(40)52(38-27-24-35(25-28-38)34-14-5-3-6-15-34)39-29-30-43-42-19-10-12-23-48(42)53-49(43)33-39/h3-33H,1-2H3
InChIKeySOTRAGGASCJXGP-UHFFFAOYSA-N
MW695.93 g/mol
LogP14.83
Rot. Bonds6

About N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 169039618) has the molecular formula C51H37NS and a molecular weight of 695.93 g/mol. Its IUPAC name is N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID169039618
Molecular FormulaC51H37NS
Molecular Weight695.93 g/mol
Exact Mass695.26
IUPAC NameN-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C51H37NS/c1-51(2)45-31-26-37(32-44(45)50-41(20-13-21-46(50)51)36-16-7-4-8-17-36)40-18-9-11-22-47(40)52(38-27-24-35(25-28-38)34-14-5-3-6-15-34)39-29-30-43-42-19-10-12-23-48(42)53-49(43)33-39/h3-33H,1-2H3
InChIKeySOTRAGGASCJXGP-UHFFFAOYSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-dibenzothiophen-3-yl-N-[3-(9,9-dimethyl-5,7-diphenylfluoren-3-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 168839721
N-(2-dibenzothiophen-3-yl-3-phenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 170666062
N-(2-dibenzothiophen-3-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylaniline
CID 170140442
2-dibenzothiophen-3-yl-N-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 168839739
2-dibenzothiophen-3-yl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenylaniline
CID 170140456
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
N,N-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenylaniline;N-[3-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylaniline;N-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline
CID 159815958
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-5-phenyl-N-(2-phenylphenyl)fluoren-3-amine
CID 169039673
N-(2-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568036
7,7-dimethyl-12-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzothiol-10-amine
CID 171402193

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 169039618) is N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is CC1(C)c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccccc34)cc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is SOTRAGGASCJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NS/c1-51(2)45-31-26-37(32-44(45)50-41(20-13-21-46(50)51)36-16-7-4-8-17-36)40-18-9-11-22-47(40)52(38-27-24-35(25-28-38)34-14-5-3-6-15-34)39-29-30-43-42-19-10-12-23-48(42)53-49(43)33-39/h3-33H,1-2H3.
What are the key properties of N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 695.93 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 169039618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).