1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine

C64H46N2S — CID 155096793

IUPAC1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c3)c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)cccc21
InChIInChI=1S/C64H46N2S/c1-63(2)54-34-13-11-32-53(54)61-57(63)37-20-38-58(61)66(46-26-17-23-44(41-46)64(43-21-5-3-6-22-43)55-35-14-9-29-49(55)50-30-10-15-36-56(50)64)48-28-18-27-47(42-48)65(45-24-7-4-8-25-45)59-39-19-33-52-51-31-12-16-40-60(51)67-62(52)59/h3-42H,1-2H3
InChIKeyDUWVWOUQJZBUHY-UHFFFAOYSA-N
MW875.15 g/mol
LogP17.66
Rot. Bonds8

About 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine

1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine (PubChem CID 155096793) has the molecular formula C64H46N2S and a molecular weight of 875.15 g/mol. Its IUPAC name is 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
PubChem CID155096793
Molecular FormulaC64H46N2S
Molecular Weight875.15 g/mol
Exact Mass874.34
IUPAC Name1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c3)c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)cccc21
InChIInChI=1S/C64H46N2S/c1-63(2)54-34-13-11-32-53(54)61-57(63)37-20-38-58(61)66(46-26-17-23-44(41-46)64(43-21-5-3-6-22-43)55-35-14-9-29-49(55)50-30-10-15-36-56(50)64)48-28-18-27-47(42-48)65(45-24-7-4-8-25-45)59-39-19-33-52-51-31-12-16-40-60(51)67-62(52)59/h3-42H,1-2H3
InChIKeyDUWVWOUQJZBUHY-UHFFFAOYSA-N
XLogP17.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.15
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 163480005
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
CID 135195862
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
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-(9,9-diphenylfluoren-4-yl)-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzothiophen-4-amine
CID 121423516
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
8-N,22-N-di(dibenzothiophen-4-yl)-8-N,22-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 170235198
N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168790008
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine (CID 155096793) is 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine is CC1(C)c2ccccc2-c2c(N(c3cccc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c3)c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)cccc21.
What is the InChIKey of 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?
The InChIKey is DUWVWOUQJZBUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2S/c1-63(2)54-34-13-11-32-53(54)61-57(63)37-20-38-58(61)66(46-26-17-23-44(41-46)64(43-21-5-3-6-22-43)55-35-14-9-29-49(55)50-30-10-15-36-56(50)64)48-28-18-27-47(42-48)65(45-24-7-4-8-25-45)59-39-19-33-52-51-31-12-16-40-60(51)67-62(52)59/h3-42H,1-2H3.
What are the key properties of 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?
1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine has a molecular weight of 875.15 g/mol, XLogP of 17.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 155096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).