17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine

C29H17N5O2 — CID 22964656

IUPAC17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine
SMILES[H]/N=c1\nc2oc3cc(N4c5ccccc5Oc5ccccc54)ccc3cc2c2nc3ccccc3n12
InChIInChI=1S/C29H17N5O2/c30-29-32-28-19(27-31-20-7-1-2-8-21(20)34(27)29)15-17-13-14-18(16-26(17)36-28)33-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)33/h1-16,30H/b30-29+
InChIKeyJLORBRFYIDHDPZ-QVIHXGFCSA-N
MW467.49 g/mol
LogP6.84
Rot. Bonds1

About 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine

17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine (PubChem CID 22964656) has the molecular formula C29H17N5O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine.

Molecular Properties

Compound Name17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine
PubChem CID22964656
Molecular FormulaC29H17N5O2
Molecular Weight467.49 g/mol
Exact Mass467.14
IUPAC Name17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine
SMILES[H]/N=c1\nc2oc3cc(N4c5ccccc5Oc5ccccc54)ccc3cc2c2nc3ccccc3n12
InChIInChI=1S/C29H17N5O2/c30-29-32-28-19(27-31-20-7-1-2-8-21(20)34(27)29)15-17-13-14-18(16-26(17)36-28)33-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)33/h1-16,30H/b30-29+
InChIKeyJLORBRFYIDHDPZ-QVIHXGFCSA-N
XLogP6.84
TPSA79.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine?
The IUPAC name of 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine (CID 22964656) is 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine.
What is the SMILES notation for 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine?
The canonical SMILES for 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine is [H]/N=c1\nc2oc3cc(N4c5ccccc5Oc5ccccc54)ccc3cc2c2nc3ccccc3n12.
What is the InChIKey of 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine?
The InChIKey is JLORBRFYIDHDPZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C29H17N5O2/c30-29-32-28-19(27-31-20-7-1-2-8-21(20)34(27)29)15-17-13-14-18(16-26(17)36-28)33-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)33/h1-16,30H/b30-29+.
What are the key properties of 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine?
17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine has a molecular weight of 467.49 g/mol, XLogP of 6.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenoxazin-10-yl-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaen-11-imine is sourced from PubChem (CID 22964656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).