N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine

C45H31NOS — CID 176583109

IUPACN-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3cccc4oc5ccccc5c34)ccc21
InChIInChI=1S/C45H31NOS/c1-45(2)37-17-7-3-12-30(37)36-26-28(23-25-38(36)45)46(29-22-24-33-32-14-6-10-21-42(32)48-43(33)27-29)39-18-8-4-13-31(39)34-16-11-20-41-44(34)35-15-5-9-19-40(35)47-41/h3-27H,1-2H3
InChIKeyRUNZGFWFYITCQK-UHFFFAOYSA-N
MW633.82 g/mol
LogP13.40
Rot. Bonds4

About N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine

N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine (PubChem CID 176583109) has the molecular formula C45H31NOS and a molecular weight of 633.82 g/mol. Its IUPAC name is N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
PubChem CID176583109
Molecular FormulaC45H31NOS
Molecular Weight633.82 g/mol
Exact Mass633.21
IUPAC NameN-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3cccc4oc5ccccc5c34)ccc21
InChIInChI=1S/C45H31NOS/c1-45(2)37-17-7-3-12-30(37)36-26-28(23-25-38(36)45)46(29-22-24-33-32-14-6-10-21-42(32)48-43(33)27-29)39-18-8-4-13-31(39)34-16-11-20-41-44(34)35-15-5-9-19-40(35)47-41/h3-27H,1-2H3
InChIKeyRUNZGFWFYITCQK-UHFFFAOYSA-N
XLogP13.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-3-yl)aniline
CID 168839696
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692
3-N-dibenzofuran-1-yl-1-N-dibenzothiophen-3-yl-3-N-(9,9-dimethylfluoren-1-yl)-1-N-(9,9-dimethylfluoren-4-yl)benzene-1,3-diamine
CID 155312706
N-(9-chlorodibenzothiophen-3-yl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-3-amine
CID 139525661
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-3-amine
CID 167330802
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine
CID 177280608
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yldibenzofuran-3-amine
CID 130463526
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-(3,5-diphenylphenyl)dibenzofuran-2-amine
CID 177281165
N-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096

Frequently Asked Questions

What is the IUPAC name of N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine (CID 176583109) is N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3cccc4oc5ccccc5c34)ccc21.
What is the InChIKey of N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
The InChIKey is RUNZGFWFYITCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NOS/c1-45(2)37-17-7-3-12-30(37)36-26-28(23-25-38(36)45)46(29-22-24-33-32-14-6-10-21-42(32)48-43(33)27-29)39-18-8-4-13-31(39)34-16-11-20-41-44(34)35-15-5-9-19-40(35)47-41/h3-27H,1-2H3.
What are the key properties of N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine?
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine has a molecular weight of 633.82 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 176583109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).