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

C62H36N4O3 — CID 164812994

IUPAC5-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
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(c3)oc3cc(N(c5ccc6c(ccc7ccccc76)c5)c5ccc6c(c5)oc5ccccc56)ncc34)ccc12
InChIInChI=1S/C62H36N4O3/c1-3-11-46-37(9-1)17-19-39-29-41(21-25-48(39)46)65(43-23-27-52-50-13-5-7-15-55(50)67-57(52)31-43)45-33-60-62(64-35-45)54-36-63-61(34-59(54)69-60)66(44-24-28-53-51-14-6-8-16-56(51)68-58(53)32-44)42-22-26-49-40(30-42)20-18-38-10-2-4-12-47(38)49/h1-36H
InChIKeyZMNKXXGIJKDHEF-UHFFFAOYSA-N
MW885.00 g/mol
LogP17.73
Rot. Bonds6

About 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

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 (PubChem CID 164812994) has the molecular formula C62H36N4O3 and a molecular weight of 885.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164812994
Molecular FormulaC62H36N4O3
Molecular Weight885.00 g/mol
Exact Mass884.28
IUPAC Name5-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
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(c3)oc3cc(N(c5ccc6c(ccc7ccccc76)c5)c5ccc6c(c5)oc5ccccc56)ncc34)ccc12
InChIInChI=1S/C62H36N4O3/c1-3-11-46-37(9-1)17-19-39-29-41(21-25-48(39)46)65(43-23-27-52-50-13-5-7-15-55(50)67-57(52)31-43)45-33-60-62(64-35-45)54-36-63-61(34-59(54)69-60)66(44-24-28-53-51-14-6-8-16-56(51)68-58(53)32-44)42-22-26-49-40(30-42)20-18-38-10-2-4-12-47(38)49/h1-36H
InChIKeyZMNKXXGIJKDHEF-UHFFFAOYSA-N
XLogP17.73
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
5-N,11-N-di(anthracen-2-yl)-5-N,11-N-di(dibenzofuran-3-yl)-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813052
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
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-dinaphthalen-2-yl-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-5,11-diamine
CID 164813223
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-diphenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813141
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-dinaphthalen-2-yl-[1]benzofuro[2,3-b]pyrazine-3,7-diamine
CID 164813257
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-bis(4-phenylphenyl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813341
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenyl-[1]benzofuro[3,2-c]pyridin-3-amine
CID 163828900
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-dibenzofuran-3-yl-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1cc(N(c3ccc4c(c3)oc3ccccc34)c3cnc4c(c3)oc3cc(N(c5ccc6c(ccc7ccccc76)c5)c5ccc6c(c5)oc5ccccc56)ncc34)ccc12.
What is the InChIKey of 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?
The InChIKey is ZMNKXXGIJKDHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N4O3/c1-3-11-46-37(9-1)17-19-39-29-41(21-25-48(39)46)65(43-23-27-52-50-13-5-7-15-55(50)67-57(52)31-43)45-33-60-62(64-35-45)54-36-63-61(34-59(54)69-60)66(44-24-28-53-51-14-6-8-16-56(51)68-58(53)32-44)42-22-26-49-40(30-42)20-18-38-10-2-4-12-47(38)49/h1-36H.
What are the key properties of 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?
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 has a molecular weight of 885.00 g/mol, XLogP of 17.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164812994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).