5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C57H42N2S — CID 138519580

IUPAC5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc21
InChIInChI=1S/C57H42N2S/c1-57(2)53-27-14-12-23-49(53)50-34-33-45(38-54(50)57)59(43-21-10-5-11-22-43)47-36-41(48-25-16-26-52-51-24-13-15-28-55(51)60-56(48)52)35-46(37-47)58(42-19-8-4-9-20-42)44-31-29-40(30-32-44)39-17-6-3-7-18-39/h3-38H,1-2H3
InChIKeyHNSPUXLEWKHMSH-UHFFFAOYSA-N
MW787.04 g/mol
LogP16.63
Rot. Bonds8

About 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 138519580) has the molecular formula C57H42N2S and a molecular weight of 787.04 g/mol. Its IUPAC name is 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID138519580
Molecular FormulaC57H42N2S
Molecular Weight787.04 g/mol
Exact Mass786.31
IUPAC Name5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc21
InChIInChI=1S/C57H42N2S/c1-57(2)53-27-14-12-23-49(53)50-34-33-45(38-54(50)57)59(43-21-10-5-11-22-43)47-36-41(48-25-16-26-52-51-24-13-15-28-55(51)60-56(48)52)35-46(37-47)58(42-19-8-4-9-20-42)44-31-29-40(30-32-44)39-17-6-3-7-18-39/h3-38H,1-2H3
InChIKeyHNSPUXLEWKHMSH-UHFFFAOYSA-N
XLogP16.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.04
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 154960895
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-4-(4-phenylphenyl)dibenzothiophen-2-amine
CID 140919448
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143
N-[4-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146647899
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 154961628
3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline
CID 118135154
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 70808719
2-N,7-N-bis(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine;7-dibenzothiophen-4-yl-N-[4-[4-(N-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline;4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159051141
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-7-phenylfluoren-2-amine
CID 67964472
N,N-bis(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-6,7-diphenylfluoren-2-amine
CID 70808691

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 138519580) is 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc21.
What is the InChIKey of 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is HNSPUXLEWKHMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2S/c1-57(2)53-27-14-12-23-49(53)50-34-33-45(38-54(50)57)59(43-21-10-5-11-22-43)47-36-41(48-25-16-26-52-51-24-13-15-28-55(51)60-56(48)52)35-46(37-47)58(42-19-8-4-9-20-42)44-31-29-40(30-32-44)39-17-6-3-7-18-39/h3-38H,1-2H3.
What are the key properties of 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 787.04 g/mol, XLogP of 16.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 138519580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).