3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline

C45H33NS — CID 118135154

IUPAC3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C45H33NS/c1-45(2)41-28-31(30-13-11-18-35(27-30)46(33-14-5-3-6-15-33)34-16-7-4-8-17-34)23-25-37(41)38-26-24-32(29-42(38)45)36-20-12-21-40-39-19-9-10-22-43(39)47-44(36)40/h3-29H,1-2H3
InChIKeyWQQFCKXTTNNCSL-UHFFFAOYSA-N
MW619.83 g/mol
LogP13.16
Rot. Bonds5

About 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline

3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline (PubChem CID 118135154) has the molecular formula C45H33NS and a molecular weight of 619.83 g/mol. Its IUPAC name is 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline
PubChem CID118135154
Molecular FormulaC45H33NS
Molecular Weight619.83 g/mol
Exact Mass619.23
IUPAC Name3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline
SMILESCC1(C)c2cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C45H33NS/c1-45(2)41-28-31(30-13-11-18-35(27-30)46(33-14-5-3-6-15-33)34-16-7-4-8-17-34)23-25-37(41)38-26-24-32(29-42(38)45)36-20-12-21-40-39-19-9-10-22-43(39)47-44(36)40/h3-29H,1-2H3
InChIKeyWQQFCKXTTNNCSL-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
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
7-dibenzothiophen-4-yl-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 58113350
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
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160975238
N,N-bis(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-6,7-diphenylfluoren-2-amine
CID 70808691
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
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

Frequently Asked Questions

What is the IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline?
The IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline (CID 118135154) is 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline.
What is the SMILES notation for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline?
The canonical SMILES for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline is CC1(C)c2cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc2-c2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline?
The InChIKey is WQQFCKXTTNNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NS/c1-45(2)41-28-31(30-13-11-18-35(27-30)46(33-14-5-3-6-15-33)34-16-7-4-8-17-34)23-25-37(41)38-26-24-32(29-42(38)45)36-20-12-21-40-39-19-9-10-22-43(39)47-44(36)40/h3-29H,1-2H3.
What are the key properties of 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline?
3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline has a molecular weight of 619.83 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline is sourced from PubChem (CID 118135154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).