5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine

C50H30N2O4 — CID 171720790

IUPAC5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine
SMILESc1ccc2c(c1)Oc1cc(N3c4ccccc4N(c4cc5c6c(c4)Oc4ccccc4C6c4ccccc4O5)c4ccccc43)cc3c1C2c1ccccc1O3
InChIInChI=1S/C50H30N2O4/c1-9-21-39-31(13-1)47-32-14-2-10-22-40(32)54-44-26-29(25-43(53-39)49(44)47)51-35-17-5-7-19-37(35)52(38-20-8-6-18-36(38)51)30-27-45-50-46(28-30)56-42-24-12-4-16-34(42)48(50)33-15-3-11-23-41(33)55-45/h1-28,47-48H
InChIKeyZCKCEFDWQLEPEI-UHFFFAOYSA-N
MW722.80 g/mol
LogP13.72
Rot. Bonds2

About 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine

5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine (PubChem CID 171720790) has the molecular formula C50H30N2O4 and a molecular weight of 722.80 g/mol. Its IUPAC name is 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine.

Molecular Properties

Compound Name5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine
PubChem CID171720790
Molecular FormulaC50H30N2O4
Molecular Weight722.80 g/mol
Exact Mass722.22
IUPAC Name5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine
SMILESc1ccc2c(c1)Oc1cc(N3c4ccccc4N(c4cc5c6c(c4)Oc4ccccc4C6c4ccccc4O5)c4ccccc43)cc3c1C2c1ccccc1O3
InChIInChI=1S/C50H30N2O4/c1-9-21-39-31(13-1)47-32-14-2-10-22-40(32)54-44-26-29(25-43(53-39)49(44)47)51-35-17-5-7-19-37(35)52(38-20-8-6-18-36(38)51)30-27-45-50-46(28-30)56-42-24-12-4-16-34(42)48(50)33-15-3-11-23-41(33)55-45/h1-28,47-48H
InChIKeyZCKCEFDWQLEPEI-UHFFFAOYSA-N
XLogP13.72
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine?
The IUPAC name of 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine (CID 171720790) is 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine.
What is the SMILES notation for 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine?
The canonical SMILES for 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine is c1ccc2c(c1)Oc1cc(N3c4ccccc4N(c4cc5c6c(c4)Oc4ccccc4C6c4ccccc4O5)c4ccccc43)cc3c1C2c1ccccc1O3.
What is the InChIKey of 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine?
The InChIKey is ZCKCEFDWQLEPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O4/c1-9-21-39-31(13-1)47-32-14-2-10-22-40(32)54-44-26-29(25-43(53-39)49(44)47)51-35-17-5-7-19-37(35)52(38-20-8-6-18-36(38)51)30-27-45-50-46(28-30)56-42-24-12-4-16-34(42)48(50)33-15-3-11-23-41(33)55-45/h1-28,47-48H.
What are the key properties of 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine?
5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine has a molecular weight of 722.80 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenazine is sourced from PubChem (CID 171720790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).