14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene

C40H23NOS — CID 163298467

IUPAC14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
SMILESc1ccc(-c2sc3c(c2-c2ccccc2)c2cccc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c42)cc1
InChIInChI=1S/C40H23NOS/c1-3-10-24(11-4-1)36-37-30-16-9-15-29-31-22-26(27-19-21-35-32(23-27)28-14-7-8-17-34(28)42-35)18-20-33(31)41(38(29)30)40(37)43-39(36)25-12-5-2-6-13-25/h1-23H
InChIKeyGUJJSIAXQIDPJR-UHFFFAOYSA-N
MW565.70 g/mol
LogP11.80
Rot. Bonds3

About 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene

14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene (PubChem CID 163298467) has the molecular formula C40H23NOS and a molecular weight of 565.70 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene.

Molecular Properties

Compound Name14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
PubChem CID163298467
Molecular FormulaC40H23NOS
Molecular Weight565.70 g/mol
Exact Mass565.15
IUPAC Name14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
SMILESc1ccc(-c2sc3c(c2-c2ccccc2)c2cccc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c42)cc1
InChIInChI=1S/C40H23NOS/c1-3-10-24(11-4-1)36-37-30-16-9-15-29-31-22-26(27-19-21-35-32(23-27)28-14-7-8-17-34(28)42-35)18-20-33(31)41(38(29)30)40(37)43-39(36)25-12-5-2-6-13-25/h1-23H
InChIKeyGUJJSIAXQIDPJR-UHFFFAOYSA-N
XLogP11.80
TPSA17.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene with MolForge

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Related Compounds

9,24-di(dibenzofuran-2-yl)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene;3,18-diphenyl-14,29-bis(4-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6,8,10,12(32),13,15,18,21,23,25,27(31),28-pentadecaene
CID 162094159
14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene
CID 163298330
5-(10-dibenzofuran-2-ylanthracen-9-yl)-1-azahexacyclo[10.6.1.02,7.03,17.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 171716863
4-phenyl-14-[8-(3-phenylcarbazol-9-yl)dibenzofuran-2-yl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
CID 163298381
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-(4-phenylphenyl)aniline
CID 118963196
6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
CID 161409016
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-dibenzothiophen-2-yldibenzofuran-2-amine;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-4-phenylaniline
CID 159239461
8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 157443033
3-dibenzofuran-2-yl-9-[3-(10-phenylanthracen-9-yl)phenyl]-6-(8-phenyldibenzofuran-2-yl)carbazole;3,6-di(dibenzofuran-2-yl)-9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159175658
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139574688
6-[3-(10-phenylanthracen-9-yl)phenyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415782

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
The IUPAC name of 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene (CID 163298467) is 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene.
What is the SMILES notation for 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
The canonical SMILES for 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene is c1ccc(-c2sc3c(c2-c2ccccc2)c2cccc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c42)cc1.
What is the InChIKey of 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
The InChIKey is GUJJSIAXQIDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NOS/c1-3-10-24(11-4-1)36-37-30-16-9-15-29-31-22-26(27-19-21-35-32(23-27)28-14-7-8-17-34(28)42-35)18-20-33(31)41(38(29)30)40(37)43-39(36)25-12-5-2-6-13-25/h1-23H.
What are the key properties of 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene?
14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene has a molecular weight of 565.70 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene is sourced from PubChem (CID 163298467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).