3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine

C89H64N6OS4 — CID 163722044

IUPAC3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine
SMILESc1ccc(Cc2ccc3c(c2)sc2ccccc23)cc1.c1ccc(Nc2ccc3sc4ccccc4c3c2)cc1.c1ccc(Nc2cccc3c2sc2ccccc23)cc1.c1ccc(Nc2cccc3sc4ccccc4c23)cc1.c1ccc2c(c1)oc1ncc(Nc3ccncc3)cc12
InChIInChI=1S/C19H14S.3C18H13NS.C16H11N3O/c1-2-6-14(7-3-1)12-15-10-11-17-16-8-4-5-9-18(16)20-19(17)13-15;1-2-7-13(8-3-1)19-16-11-6-10-15-14-9-4-5-12-17(14)20-18(15)16;1-2-7-13(8-3-1)19-15-10-6-12-17-18(15)14-9-4-5-11-16(14)20-17;1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18;1-2-4-15-13(3-1)14-9-12(10-18-16(14)20-15)19-11-5-7-17-8-6-11/h1-11,13H,12H2;3*1-12,19H;1-10H,(H,17,19)
InChIKeyKSKRLTVGNPRAER-UHFFFAOYSA-N
MW1361.80 g/mol
LogP27.16
Rot. Bonds10

About 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine

3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine (PubChem CID 163722044) has the molecular formula C89H64N6OS4 and a molecular weight of 1361.80 g/mol. Its IUPAC name is 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine
PubChem CID163722044
Molecular FormulaC89H64N6OS4
Molecular Weight1361.80 g/mol
Exact Mass1360.40
IUPAC Name3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine
SMILESc1ccc(Cc2ccc3c(c2)sc2ccccc23)cc1.c1ccc(Nc2ccc3sc4ccccc4c3c2)cc1.c1ccc(Nc2cccc3c2sc2ccccc23)cc1.c1ccc(Nc2cccc3sc4ccccc4c23)cc1.c1ccc2c(c1)oc1ncc(Nc3ccncc3)cc12
InChIInChI=1S/C19H14S.3C18H13NS.C16H11N3O/c1-2-6-14(7-3-1)12-15-10-11-17-16-8-4-5-9-18(16)20-19(17)13-15;1-2-7-13(8-3-1)19-16-11-6-10-15-14-9-4-5-12-17(14)20-18(15)16;1-2-7-13(8-3-1)19-15-10-6-12-17-18(15)14-9-4-5-11-16(14)20-17;1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18;1-2-4-15-13(3-1)14-9-12(10-18-16(14)20-15)19-11-5-7-17-8-6-11/h1-11,13H,12H2;3*1-12,19H;1-10H,(H,17,19)
InChIKeyKSKRLTVGNPRAER-UHFFFAOYSA-N
XLogP27.16
TPSA87.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.80
LogP ≤ 527.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine with MolForge

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Related Compounds

[7-[3-[[1]benzofuro[2,3-b]pyridin-3-yl(pyridin-4-yl)amino]phenyl]-1-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473441
3-[3-[9-(3-Phenylphenyl)carbazol-3-yl]sulfanylcarbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
CID 89850050
8-[3-(5-Dibenzofuran-2-ylpyrido[3,2-b]indol-8-yl)carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 89850213
8-[3-[3-(5-Dibenzofuran-2-ylpyrido[3,2-b]indol-8-yl)phenyl]carbazol-9-yl]-[1]benzothiolo[3,2-c]pyridine
CID 89850227
N-[3-[6-carbazol-9-yl-9-(6-phenyl-[1]benzofuro[2,3-b]pyridin-3-yl)carbazol-3-yl]phenyl]-N,8-diphenyl-[1]benzothiolo[3,2-c]pyridin-4-amine
CID 91062290
6-Carbazol-9-yl-3-[3-[9-(3-carbazol-9-yl-[1]benzothiolo[2,3-b]pyridin-6-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[2,3-b]pyridine
CID 91557830
6-Dibenzofuran-2-yl-24-phenyl-15-thia-6,11,19,24-tetrazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
CID 117888183
5-[8-[3-[8-(1,2-Dihydropyrido[3,2-b]indol-5-yl)dibenzofuran-2-yl]phenyl]dibenzothiophen-2-yl]pyrido[3,2-b]indole
CID 117900861
3-Dibenzofuran-2-yl-24-thia-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122524237
5-[7-(N-dibenzofuran-4-yl-4-methylanilino)dibenzothiophen-3-yl]-N-(3-pyridin-3-ylphenyl)pyridin-3-amine
CID 131979960
2-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-2-N-(4-pyridin-3-ylphenyl)dibenzothiophene-2,6-diamine
CID 139422349
1-N-dibenzofuran-2-yl-6-N-dibenzothiophen-3-yl-6-N-(4-phenylphenyl)-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,6-diamine
CID 139525461

Frequently Asked Questions

What is the IUPAC name of 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine?
The IUPAC name of 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine (CID 163722044) is 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine.
What is the SMILES notation for 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine?
The canonical SMILES for 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine is c1ccc(Cc2ccc3c(c2)sc2ccccc23)cc1.c1ccc(Nc2ccc3sc4ccccc4c3c2)cc1.c1ccc(Nc2cccc3c2sc2ccccc23)cc1.c1ccc(Nc2cccc3sc4ccccc4c23)cc1.c1ccc2c(c1)oc1ncc(Nc3ccncc3)cc12.
What is the InChIKey of 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine?
The InChIKey is KSKRLTVGNPRAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14S.3C18H13NS.C16H11N3O/c1-2-6-14(7-3-1)12-15-10-11-17-16-8-4-5-9-18(16)20-19(17)13-15;1-2-7-13(8-3-1)19-16-11-6-10-15-14-9-4-5-12-17(14)20-18(15)16;1-2-7-13(8-3-1)19-15-10-6-12-17-18(15)14-9-4-5-11-16(14)20-17;1-2-6-13(7-3-1)19-14-10-11-18-16(12-14)15-8-4-5-9-17(15)20-18;1-2-4-15-13(3-1)14-9-12(10-18-16(14)20-15)19-11-5-7-17-8-6-11/h1-11,13H,12H2;3*1-12,19H;1-10H,(H,17,19).
What are the key properties of 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine?
3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine has a molecular weight of 1361.80 g/mol, XLogP of 27.16, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyldibenzothiophene;N-phenyldibenzothiophen-1-amine;N-phenyldibenzothiophen-2-amine;N-phenyldibenzothiophen-4-amine;N-pyridin-4-yl-[1]benzofuro[2,3-b]pyridin-3-amine is sourced from PubChem (CID 163722044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).