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

C46H32N2OS — CID 167129708

IUPACN-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4sc(-c5ccccc5)nc4cc4oc5ccccc5c34)cc21
InChIInChI=1S/C46H32N2OS/c1-46(2)37-19-11-9-17-34(37)35-26-25-33(27-38(35)46)48(32-23-21-30(22-24-32)29-13-5-3-6-14-29)43-42-36-18-10-12-20-40(36)49-41(42)28-39-44(43)50-45(47-39)31-15-7-4-8-16-31/h3-28H,1-2H3
InChIKeyUIJWBEJFKNFCRT-UHFFFAOYSA-N
MW660.84 g/mol
LogP13.31
Rot. Bonds5

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

N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine (PubChem CID 167129708) has the molecular formula C46H32N2OS and a molecular weight of 660.84 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine
PubChem CID167129708
Molecular FormulaC46H32N2OS
Molecular Weight660.84 g/mol
Exact Mass660.22
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4sc(-c5ccccc5)nc4cc4oc5ccccc5c34)cc21
InChIInChI=1S/C46H32N2OS/c1-46(2)37-19-11-9-17-34(37)35-26-25-33(27-38(35)46)48(32-23-21-30(22-24-32)29-13-5-3-6-14-29)43-42-36-18-10-12-20-40(36)49-41(42)28-39-44(43)50-45(47-39)31-15-7-4-8-16-31/h3-28H,1-2H3
InChIKeyUIJWBEJFKNFCRT-UHFFFAOYSA-N
XLogP13.31
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazol-10-yl)phenyl]fluoren-3-amine
CID 167128151
9,9-dimethyl-N-[4-(5-phenylnaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 176765100
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-c]pyridin-4-amine
CID 166860772
N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 67964274
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoreno[2,3-b][1]benzofuran-9-amine
CID 171401843
9,9-dimethyl-N-[4-(2-phenylnaphtho[1,2-g][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 174294873
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 67964328
7-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 67964420
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-3-phenyldibenzofuran-1-amine
CID 170722738
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 70808823
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-7,7-dimethyl-12-phenyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-9-amine
CID 171402240

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine (CID 167129708) is N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4sc(-c5ccccc5)nc4cc4oc5ccccc5c34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine?
The InChIKey is UIJWBEJFKNFCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2OS/c1-46(2)37-19-11-9-17-34(37)35-26-25-33(27-38(35)46)48(32-23-21-30(22-24-32)29-13-5-3-6-14-29)43-42-36-18-10-12-20-40(36)49-41(42)28-39-44(43)50-45(47-39)31-15-7-4-8-16-31/h3-28H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine?
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine has a molecular weight of 660.84 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazol-4-amine is sourced from PubChem (CID 167129708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).