5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine

C52H30N6O2S — CID 164813299

IUPAC5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
SMILESc1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(n3)sc3nc(N(c5ccc6c(c5)oc5ccccc56)c5cccc6ccccc56)nnc34)cccc2c1
InChIInChI=1S/C52H30N6O2S/c1-3-15-35-31(11-1)13-9-19-42(35)57(33-23-25-39-37-17-5-7-21-44(37)59-46(39)29-33)48-28-27-41-49-51(61-50(41)53-48)54-52(56-55-49)58(43-20-10-14-32-12-2-4-16-36(32)43)34-24-26-40-38-18-6-8-22-45(38)60-47(40)30-34/h1-30H
InChIKeyVWJNCBSEMSVATH-UHFFFAOYSA-N
MW802.92 g/mol
LogP14.68
Rot. Bonds6

About 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine

5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine (PubChem CID 164813299) has the molecular formula C52H30N6O2S and a molecular weight of 802.92 g/mol. Its IUPAC name is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[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-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
PubChem CID164813299
Molecular FormulaC52H30N6O2S
Molecular Weight802.92 g/mol
Exact Mass802.22
IUPAC Name5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine
SMILESc1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(n3)sc3nc(N(c5ccc6c(c5)oc5ccccc56)c5cccc6ccccc56)nnc34)cccc2c1
InChIInChI=1S/C52H30N6O2S/c1-3-15-35-31(11-1)13-9-19-42(35)57(33-23-25-39-37-17-5-7-21-44(37)59-46(39)29-33)48-28-27-41-49-51(61-50(41)53-48)54-52(56-55-49)58(43-20-10-14-32-12-2-4-16-36(32)43)34-24-26-40-38-18-6-8-22-45(38)60-47(40)30-34/h1-30H
InChIKeyVWJNCBSEMSVATH-UHFFFAOYSA-N
XLogP14.68
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[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

8-N,22-N-di(dibenzofuran-3-yl)-8-N,22-N-dinaphthalen-1-yl-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 165046375
N-[2-[2-[dibenzofuran-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 167087101
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
2-N,7-N-di(anthracen-2-yl)-2-N,7-N-di(dibenzofuran-3-yl)-[1]benzothiolo[2,3-b]pyridine-2,7-diamine
CID 164813406
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-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-3-amine
CID 170130998
N-(4-bromophenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 131980093
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
N-naphthalen-1-yl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran-3-amine
CID 174256131
N-(4-dibenzofuran-2-ylphenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 129085231
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-diphenyl-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
CID 164813054
N-[4-[2-[4-[4-[dibenzofuran-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]ethenyl]phenyl]-N-naphthalen-1-yldibenzofuran-3-amine
CID 76808524

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[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-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine (CID 164813299) is 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[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-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[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-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine is c1ccc2c(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(n3)sc3nc(N(c5ccc6c(c5)oc5ccccc56)c5cccc6ccccc56)nnc34)cccc2c1.
What is the InChIKey of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?
The InChIKey is VWJNCBSEMSVATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N6O2S/c1-3-15-35-31(11-1)13-9-19-42(35)57(33-23-25-39-37-17-5-7-21-44(37)59-46(39)29-33)48-28-27-41-49-51(61-50(41)53-48)54-52(56-55-49)58(43-20-10-14-32-12-2-4-16-36(32)43)34-24-26-40-38-18-6-8-22-45(38)60-47(40)30-34/h1-30H.
What are the key properties of 5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine?
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine has a molecular weight of 802.92 g/mol, XLogP of 14.68, 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-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-1-yl-8-thia-3,4,6,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diamine is sourced from PubChem (CID 164813299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).