N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine

C47H31N3OS2 — CID 166918056

IUPACN-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(c3)oc3ccccc34)cc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C47H31N3OS2/c1-47(2)35-13-5-3-12-34(35)44-36(47)25-29(46-49-38-15-7-10-18-43(38)53-46)26-39(44)50(31-23-24-33-32-11-4-8-16-40(32)51-41(33)27-31)30-21-19-28(20-22-30)45-48-37-14-6-9-17-42(37)52-45/h3-27H,1-2H3
InChIKeySWOLCCBJLIZPPS-UHFFFAOYSA-N
MW717.92 g/mol
LogP13.92
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine

N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine (PubChem CID 166918056) has the molecular formula C47H31N3OS2 and a molecular weight of 717.92 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine
PubChem CID166918056
Molecular FormulaC47H31N3OS2
Molecular Weight717.92 g/mol
Exact Mass717.19
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(c3)oc3ccccc34)cc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C47H31N3OS2/c1-47(2)35-13-5-3-12-34(35)44-36(47)25-29(46-49-38-15-7-10-18-43(38)53-46)26-39(44)50(31-23-24-33-32-11-4-8-16-40(32)51-41(33)27-31)30-21-19-28(20-22-30)45-48-37-14-6-9-17-42(37)52-45/h3-27H,1-2H3
InChIKeySWOLCCBJLIZPPS-UHFFFAOYSA-N
XLogP13.92
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 155473570
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline
CID 170160287
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
3-N-dibenzofuran-2-yl-3-N-(9,9-dimethyl-2-phenylindeno[2,1-f][1,3]benzothiazol-4-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 172504291
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129124250
7-N,17-N-di(anthracen-2-yl)-7-N,17-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-7,17-diamine
CID 162483398
N-[4-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 70808654
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164804032
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121517
2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89254555
N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 163587256
N-[4-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 71126681

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine (CID 166918056) is N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccc4c(c3)oc3ccccc34)cc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine?
The InChIKey is SWOLCCBJLIZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3OS2/c1-47(2)35-13-5-3-12-34(35)44-36(47)25-29(46-49-38-15-7-10-18-43(38)53-46)26-39(44)50(31-23-24-33-32-11-4-8-16-40(32)51-41(33)27-31)30-21-19-28(20-22-30)45-48-37-14-6-9-17-42(37)52-45/h3-27H,1-2H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine?
N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 717.92 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-9,9-dimethylfluoren-4-yl]-N-[4-(1,3-benzothiazol-2-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 166918056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).