5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine

C50H28N4O3S2 — CID 164813504

IUPAC5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
SMILESc1ccc2sc(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(c3)oc3cc(N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6s5)cnc34)cc2c1
InChIInChI=1S/C50H28N4O3S2/c1-7-15-45-29(9-1)21-47(58-45)53(31-17-19-37-35-11-3-5-13-39(35)55-41(37)23-31)33-25-43-49(51-27-33)50-44(57-43)26-34(28-52-50)54(48-22-30-10-2-8-16-46(30)59-48)32-18-20-38-36-12-4-6-14-40(36)56-42(38)24-32/h1-28H
InChIKeyUHBVIQJWYRRRHC-UHFFFAOYSA-N
MW796.93 g/mol
LogP15.54
Rot. Bonds6

About 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine

5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine (PubChem CID 164813504) has the molecular formula C50H28N4O3S2 and a molecular weight of 796.93 g/mol. Its IUPAC name is 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine.

Molecular Properties

Compound Name5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
PubChem CID164813504
Molecular FormulaC50H28N4O3S2
Molecular Weight796.93 g/mol
Exact Mass796.16
IUPAC Name5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
SMILESc1ccc2sc(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(c3)oc3cc(N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6s5)cnc34)cc2c1
InChIInChI=1S/C50H28N4O3S2/c1-7-15-45-29(9-1)21-47(58-45)53(31-17-19-37-35-11-3-5-13-39(35)55-41(37)23-31)33-25-43-49(51-27-33)50-44(57-43)26-34(28-52-50)54(48-22-30-10-2-8-16-46(30)59-48)32-18-20-38-36-12-4-6-14-40(36)56-42(38)24-32/h1-28H
InChIKeyUHBVIQJWYRRRHC-UHFFFAOYSA-N
XLogP15.54
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine with MolForge

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Related Compounds

3-N,7-N-bis(1-benzothiophen-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzofuro[3,2-c]pyridazine-3,7-diamine
CID 164813099
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
CID 164813150
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-dinaphthalen-2-yl-[1]benzofuro[3,2-b]pyridine-3,7-diamine
CID 164813140
3-N,7-N-bis(1-benzofuran-2-yl)-3-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[3,2-b]pyridine-3,7-diamine
CID 164813118
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-di(phenanthren-2-yl)-8-oxa-3,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine
CID 164812994
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzofuro[3,2-b]pyridine-3,7-diamine
CID 164813283
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dithiophen-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
CID 164813456
5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813420
5-N,11-N-di(anthracen-9-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-thia-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813260
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
CID 164813314
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazine-3,7-diamine
CID 164813167

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?
The IUPAC name of 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine (CID 164813504) is 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine.
What is the SMILES notation for 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?
The canonical SMILES for 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine is c1ccc2sc(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(c3)oc3cc(N(c5ccc6c(c5)oc5ccccc56)c5cc6ccccc6s5)cnc34)cc2c1.
What is the InChIKey of 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?
The InChIKey is UHBVIQJWYRRRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O3S2/c1-7-15-45-29(9-1)21-47(58-45)53(31-17-19-37-35-11-3-5-13-39(35)55-41(37)23-31)33-25-43-49(51-27-33)50-44(57-43)26-34(28-52-50)54(48-22-30-10-2-8-16-46(30)59-48)32-18-20-38-36-12-4-6-14-40(36)56-42(38)24-32/h1-28H.
What are the key properties of 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?
5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine has a molecular weight of 796.93 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,11-N-bis(1-benzothiophen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine is sourced from PubChem (CID 164813504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).