10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine

C44H26N4O2 — CID 132526323

IUPAC10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2c(ccc3nc4ccc5cc(N6c7ccccc7Oc7ccccc76)ccc5c4nc32)c1
InChIInChI=1S/C44H26N4O2/c1-5-13-39-35(9-1)47(36-10-2-6-14-40(36)49-39)29-19-21-31-27(25-29)17-23-33-43(31)46-44-32-22-20-30(26-28(32)18-24-34(44)45-33)48-37-11-3-7-15-41(37)50-42-16-8-4-12-38(42)48/h1-26H
InChIKeyKHXFXXOTAGMVHW-UHFFFAOYSA-N
MW642.72 g/mol
LogP12.24
Rot. Bonds2

About 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine

10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine (PubChem CID 132526323) has the molecular formula C44H26N4O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine.

Molecular Properties

Compound Name10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine
PubChem CID132526323
Molecular FormulaC44H26N4O2
Molecular Weight642.72 g/mol
Exact Mass642.21
IUPAC Name10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2c(ccc3nc4ccc5cc(N6c7ccccc7Oc7ccccc76)ccc5c4nc32)c1
InChIInChI=1S/C44H26N4O2/c1-5-13-39-35(9-1)47(36-10-2-6-14-40(36)49-39)29-19-21-31-27(25-29)17-23-33-43(31)46-44-32-22-20-30(26-28(32)18-24-34(44)45-33)48-37-11-3-7-15-41(37)50-42-16-8-4-12-38(42)48/h1-26H
InChIKeyKHXFXXOTAGMVHW-UHFFFAOYSA-N
XLogP12.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine?
The IUPAC name of 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine (CID 132526323) is 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine.
What is the SMILES notation for 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine?
The canonical SMILES for 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(ccc3nc4ccc5cc(N6c7ccccc7Oc7ccccc76)ccc5c4nc32)c1.
What is the InChIKey of 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine?
The InChIKey is KHXFXXOTAGMVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O2/c1-5-13-39-35(9-1)47(36-10-2-6-14-40(36)49-39)29-19-21-31-27(25-29)17-23-33-43(31)46-44-32-22-20-30(26-28(32)18-24-34(44)45-33)48-37-11-3-7-15-41(37)50-42-16-8-4-12-38(42)48/h1-26H.
What are the key properties of 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine?
10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine has a molecular weight of 642.72 g/mol, XLogP of 12.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(19-phenoxazin-10-yl-2,13-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-7-yl)phenoxazine is sourced from PubChem (CID 132526323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).