5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

C46H24N4O2 — CID 139484260

IUPAC5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-c3ncc4c(n3)c3nc(-c5ccc6oc7ccccc7c6c5)ncc3c3c5ccccc5c5ccccc5c43)cc12
InChIInChI=1S/C46H24N4O2/c1-3-13-31-27(9-1)28-10-2-4-14-32(28)42-36-24-48-46(26-18-20-40-34(22-26)30-12-6-8-16-38(30)52-40)50-44(36)43-35(41(31)42)23-47-45(49-43)25-17-19-39-33(21-25)29-11-5-7-15-37(29)51-39/h1-24H
InChIKeyJXBVYRNQCCIHRQ-UHFFFAOYSA-N
MW664.72 g/mol
LogP12.17
Rot. Bonds2

About 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 139484260) has the molecular formula C46H24N4O2 and a molecular weight of 664.72 g/mol. Its IUPAC name is 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
PubChem CID139484260
Molecular FormulaC46H24N4O2
Molecular Weight664.72 g/mol
Exact Mass664.19
IUPAC Name5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-c3ncc4c(n3)c3nc(-c5ccc6oc7ccccc7c6c5)ncc3c3c5ccccc5c5ccccc5c43)cc12
InChIInChI=1S/C46H24N4O2/c1-3-13-31-27(9-1)28-10-2-4-14-32(28)42-36-24-48-46(26-18-20-40-34(22-26)30-12-6-8-16-38(30)52-40)50-44(36)43-35(41(31)42)23-47-45(49-43)25-17-19-39-33(21-25)29-11-5-7-15-37(29)51-39/h1-24H
InChIKeyJXBVYRNQCCIHRQ-UHFFFAOYSA-N
XLogP12.17
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

4-(3-dibenzofuran-3-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484171
2,4-di(dibenzofuran-2-yl)pyrimidine
CID 121340967
2,4-di(dibenzofuran-2-yl)-6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-1,3,5-triazine
CID 137393567
3-[3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063503
2-dibenzofuran-1-yl-4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-6-triphenylen-1-yl-1,3,5-triazine
CID 168908516
2-(5-dibenzofuran-2-ylbenzo[c]phenanthren-8-yl)dibenzofuran
CID 59282074
3-[3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063437
2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878
3-[5-[5-(5-dibenzofuran-2-ylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]phenanthro[9,10-b]pyrazine
CID 129063512
10-(3-dibenzofuran-2-ylphenyl)-3-phenylphenanthro[9,10-b]pyrazine
CID 88858629
2-dibenzofuran-2-yl-4-phenyl-6-(3-phenyltriphenylen-1-yl)-1,3,5-triazine
CID 163651225
2,4-di(dibenzofuran-2-yl)-6-dibenzofuran-3-ylpyrimidine
CID 138736794

Frequently Asked Questions

What is the IUPAC name of 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (CID 139484260) is 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is c1ccc2c(c1)oc1ccc(-c3ncc4c(n3)c3nc(-c5ccc6oc7ccccc7c6c5)ncc3c3c5ccccc5c5ccccc5c43)cc12.
What is the InChIKey of 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is JXBVYRNQCCIHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N4O2/c1-3-13-31-27(9-1)28-10-2-4-14-32(28)42-36-24-48-46(26-18-20-40-34(22-26)30-12-6-8-16-38(30)52-40)50-44(36)43-35(41(31)42)23-47-45(49-43)25-17-19-39-33(21-25)29-11-5-7-15-37(29)51-39/h1-24H.
What are the key properties of 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene?
5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 664.72 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-di(dibenzofuran-2-yl)-4,6,9,11-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 139484260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).