5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine

C44H26N6O2S — CID 164813050

IUPAC5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
SMILESc1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3sc4nc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)ncc4c3nn2)cc1
InChIInChI=1S/C44H26N6O2S/c1-3-11-27(12-4-1)49(29-19-21-38-33(23-29)31-15-7-9-17-36(31)51-38)41-25-40-42(48-47-41)35-26-45-44(46-43(35)53-40)50(28-13-5-2-6-14-28)30-20-22-39-34(24-30)32-16-8-10-18-37(32)52-39/h1-26H
InChIKeyXWLSGGSVVKCFAK-UHFFFAOYSA-N
MW702.80 g/mol
LogP12.37
Rot. Bonds6

About 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine

5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (PubChem CID 164813050) has the molecular formula C44H26N6O2S and a molecular weight of 702.80 g/mol. Its IUPAC name is 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.

Molecular Properties

Compound Name5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
PubChem CID164813050
Molecular FormulaC44H26N6O2S
Molecular Weight702.80 g/mol
Exact Mass702.18
IUPAC Name5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
SMILESc1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3sc4nc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)ncc4c3nn2)cc1
InChIInChI=1S/C44H26N6O2S/c1-3-11-27(12-4-1)49(29-19-21-38-33(23-29)31-15-7-9-17-36(31)51-38)41-25-40-42(48-47-41)35-26-45-44(46-43(35)53-40)50(28-13-5-2-6-14-28)30-20-22-39-34(24-30)32-16-8-10-18-37(32)52-39/h1-26H
InChIKeyXWLSGGSVVKCFAK-UHFFFAOYSA-N
XLogP12.37
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine with MolForge

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Related Compounds

5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813163
5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine;5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-diphenyl-5-N,11-N-bis(9-phenylcarbazol-3-yl)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 165078863
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-3,4,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine;5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5,11-diamine
CID 165002327
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,N-diphenyldibenzofuran-2-amine
CID 58038469
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
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
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
6-N,17-N-di(dibenzofuran-2-yl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032207
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
The IUPAC name of 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine (CID 164813050) is 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine.
What is the SMILES notation for 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
The canonical SMILES for 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3sc4nc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)ncc4c3nn2)cc1.
What is the InChIKey of 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
The InChIKey is XWLSGGSVVKCFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6O2S/c1-3-11-27(12-4-1)49(29-19-21-38-33(23-29)31-15-7-9-17-36(31)51-38)41-25-40-42(48-47-41)35-26-45-44(46-43(35)53-40)50(28-13-5-2-6-14-28)30-20-22-39-34(24-30)32-16-8-10-18-37(32)52-39/h1-26H.
What are the key properties of 5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine?
5-N,11-N-di(dibenzofuran-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine has a molecular weight of 702.80 g/mol, XLogP of 12.37, 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-2-yl)-5-N,11-N-diphenyl-8-thia-3,4,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine is sourced from PubChem (CID 164813050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).