N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine

C53H37NOS — CID 156550189

IUPACN-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
SMILESCC1(C)c2cc(-c3cccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)c4)c3)ccc2-c2sc3ccccc3c21
InChIInChI=1S/C53H37NOS/c1-53(2)47-32-39(24-28-45(47)52-51(53)46-19-7-9-21-50(46)56-52)37-15-10-14-36(30-37)38-16-11-17-41(31-38)54(40-25-22-35(23-26-40)34-12-4-3-5-13-34)42-27-29-44-43-18-6-8-20-48(43)55-49(44)33-42/h3-33H,1-2H3
InChIKeyROWVFQXJXQPTCM-UHFFFAOYSA-N
MW735.95 g/mol
LogP15.58
Rot. Bonds6

About N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine

N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine (PubChem CID 156550189) has the molecular formula C53H37NOS and a molecular weight of 735.95 g/mol. Its IUPAC name is N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
PubChem CID156550189
Molecular FormulaC53H37NOS
Molecular Weight735.95 g/mol
Exact Mass735.26
IUPAC NameN-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
SMILESCC1(C)c2cc(-c3cccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)c4)c3)ccc2-c2sc3ccccc3c21
InChIInChI=1S/C53H37NOS/c1-53(2)47-32-39(24-28-45(47)52-51(53)46-19-7-9-21-50(46)56-52)37-15-10-14-36(30-37)38-16-11-17-41(31-38)54(40-25-22-35(23-26-40)34-12-4-3-5-13-34)42-27-29-44-43-18-6-8-20-48(43)55-49(44)33-42/h3-33H,1-2H3
InChIKeyROWVFQXJXQPTCM-UHFFFAOYSA-N
XLogP15.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 156549342
N-[4-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 156550254
N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 156550210
7-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 156549343
6-N,16-N-di(dibenzofuran-3-yl)-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;6-N,16-N-di(dibenzothiophen-2-yl)-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 160605389
N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-N-[4-[4-[3-[4-[7-[4-(4-dibenzofuran-3-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 139504762
6-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-16-N-(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 122661077
N-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine;N-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine;N-[4-(3-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-7-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 161197514
N-(7-dibenzofuran-3-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine;N-(7-dibenzofuran-3-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine;N-(7-dibenzofuran-3-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 158397284
N-(4-dibenzofuran-3-ylphenyl)-9,9-dimethyl-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-7-phenylfluoren-2-amine
CID 67964437
16-N-dibenzofuran-3-yl-3,3,19,19-tetramethyl-6-N-phenyl-6-N,16-N-bis(2-phenylphenyl)-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 122661071
N-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]-N,9,9-triphenylfluoren-2-amine
CID 156550221

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine (CID 156550189) is N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine is CC1(C)c2cc(-c3cccc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)oc5ccccc56)c4)c3)ccc2-c2sc3ccccc3c21.
What is the InChIKey of N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is ROWVFQXJXQPTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NOS/c1-53(2)47-32-39(24-28-45(47)52-51(53)46-19-7-9-21-50(46)56-52)37-15-10-14-36(30-37)38-16-11-17-41(31-38)54(40-25-22-35(23-26-40)34-12-4-3-5-13-34)42-27-29-44-43-18-6-8-20-48(43)55-49(44)33-42/h3-33H,1-2H3.
What are the key properties of N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine?
N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 735.95 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(10,10-dimethylindeno[1,2-b][1]benzothiol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 156550189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).