N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine

C45H39NOS — CID 174327868

IUPACN-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine
SMILESCS1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(C4CC5CCC4C5)cc3)ccc21
InChIInChI=1S/C45H39NOS/c1-48(2)44-10-6-4-8-38(44)41-28-36(22-24-45(41)48)46(35-20-15-31(16-21-35)39-26-29-11-12-33(39)25-29)34-18-13-30(14-19-34)32-17-23-43-40(27-32)37-7-3-5-9-42(37)47-43/h3-10,13-24,27-29,33,39H,11-12,25-26H2,1-2H3
InChIKeyPSILULQIWJLDEZ-UHFFFAOYSA-N
MW641.88 g/mol
LogP13.09
Rot. Bonds5

About N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine

N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine (PubChem CID 174327868) has the molecular formula C45H39NOS and a molecular weight of 641.88 g/mol. Its IUPAC name is N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine
PubChem CID174327868
Molecular FormulaC45H39NOS
Molecular Weight641.88 g/mol
Exact Mass641.28
IUPAC NameN-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine
SMILESCS1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(C4CC5CCC4C5)cc3)ccc21
InChIInChI=1S/C45H39NOS/c1-48(2)44-10-6-4-8-38(44)41-28-36(22-24-45(41)48)46(35-20-15-31(16-21-35)39-26-29-11-12-33(39)25-29)34-18-13-30(14-19-34)32-17-23-43-40(27-32)37-7-3-5-9-42(37)47-43/h3-10,13-24,27-29,33,39H,11-12,25-26H2,1-2H3
InChIKeyPSILULQIWJLDEZ-UHFFFAOYSA-N
XLogP13.09
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.88
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 165165049
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 165165071
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-2-amine
CID 165165088
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(2,6-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 168771779
10-N-[2-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-10-N-dibenzofuran-2-yl-3-N,3-N-diphenylphenanthrene-3,10-diamine
CID 170284197
N-[4-[4-[4-(N-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-N-phenyldibenzofuran-3-amine
CID 176611527
N-[8-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]dibenzofuran-1-yl]-8-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-1-amine
CID 176759825
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine
CID 170543221
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
N-[4-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]phenyl]-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 165165116
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 170179842
2-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112766

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine?
The IUPAC name of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine (CID 174327868) is N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine?
The canonical SMILES for N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine is CS1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(C4CC5CCC4C5)cc3)ccc21.
What is the InChIKey of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine?
The InChIKey is PSILULQIWJLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39NOS/c1-48(2)44-10-6-4-8-38(44)41-28-36(22-24-45(41)48)46(35-20-15-31(16-21-35)39-26-29-11-12-33(39)25-29)34-18-13-30(14-19-34)32-17-23-43-40(27-32)37-7-3-5-9-42(37)47-43/h3-10,13-24,27-29,33,39H,11-12,25-26H2,1-2H3.
What are the key properties of N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine?
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine has a molecular weight of 641.88 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5,5-dimethyldibenzothiophen-2-amine is sourced from PubChem (CID 174327868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).