N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline

C51H39NS — CID 156826927

IUPACN-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline
SMILESCC1(C)C2=C(C=C(c3ccccc3N(c3cccc(-c4ccccc4)c3)c3ccccc3-c3ccc4c(c3)sc3ccccc34)CC2)c2ccccc21
InChIInChI=1S/C51H39NS/c1-51(2)45-23-10-6-21-41(45)44-32-36(28-30-46(44)51)39-19-7-11-24-47(39)52(38-18-14-17-35(31-38)34-15-4-3-5-16-34)48-25-12-8-20-40(48)37-27-29-43-42-22-9-13-26-49(42)53-50(43)33-37/h3-27,29,31-33H,28,30H2,1-2H3
InChIKeyBUCKRAMDVYOADG-UHFFFAOYSA-N
MW697.95 g/mol
LogP14.78
Rot. Bonds6

About N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline

N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline (PubChem CID 156826927) has the molecular formula C51H39NS and a molecular weight of 697.95 g/mol. Its IUPAC name is N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline
PubChem CID156826927
Molecular FormulaC51H39NS
Molecular Weight697.95 g/mol
Exact Mass697.28
IUPAC NameN-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline
SMILESCC1(C)C2=C(C=C(c3ccccc3N(c3cccc(-c4ccccc4)c3)c3ccccc3-c3ccc4c(c3)sc3ccccc34)CC2)c2ccccc21
InChIInChI=1S/C51H39NS/c1-51(2)45-23-10-6-21-41(45)44-32-36(28-30-46(44)51)39-19-7-11-24-47(39)52(38-18-14-17-35(31-38)34-15-4-3-5-16-34)48-25-12-8-20-40(48)37-27-29-43-42-22-9-13-26-49(42)53-50(43)33-37/h3-27,29,31-33H,28,30H2,1-2H3
InChIKeyBUCKRAMDVYOADG-UHFFFAOYSA-N
XLogP14.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.95
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[3-(9,9-dimethyl-5,7-diphenylfluoren-3-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 168839721
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
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
2-dibenzothiophen-3-yl-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-phenylaniline
CID 170140456
N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 169039618
N-(3-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)-7-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321713
N-(2-dibenzothiophen-3-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylaniline
CID 170140442
N-(2-dibenzothiophen-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 139568036
N,N-bis(4-phenylphenyl)-3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)aniline;N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]aniline
CID 162033324
N-(2-dibenzothiophen-3-yl-3-phenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 170666062
N-(4-dibenzothiophen-3-ylphenyl)-3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-N-phenylaniline
CID 167177532

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline?
The IUPAC name of N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline (CID 156826927) is N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline.
What is the SMILES notation for N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline?
The canonical SMILES for N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline is CC1(C)C2=C(C=C(c3ccccc3N(c3cccc(-c4ccccc4)c3)c3ccccc3-c3ccc4c(c3)sc3ccccc34)CC2)c2ccccc21.
What is the InChIKey of N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline?
The InChIKey is BUCKRAMDVYOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39NS/c1-51(2)45-23-10-6-21-41(45)44-32-36(28-30-46(44)51)39-19-7-11-24-47(39)52(38-18-14-17-35(31-38)34-15-4-3-5-16-34)48-25-12-8-20-40(48)37-27-29-43-42-22-9-13-26-49(42)53-50(43)33-37/h3-27,29,31-33H,28,30H2,1-2H3.
What are the key properties of N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline?
N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline has a molecular weight of 697.95 g/mol, XLogP of 14.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethyl-1,2-dihydrofluoren-3-yl)-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 156826927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).