10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine

C44H26N4O2 — CID 162403753

IUPAC10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2ccc3nnc4ccc5ccc(N6c7ccccc7Oc7ccccc76)cc5c4c3c2c1
InChIInChI=1S/C44H26N4O2/c1-5-13-39-35(9-1)47(36-10-2-6-14-40(36)49-39)29-21-17-27-19-23-33-43(31(27)25-29)44-32-26-30(22-18-28(32)20-24-34(44)46-45-33)48-37-11-3-7-15-41(37)50-42-16-8-4-12-38(42)48/h1-26H
InChIKeyXIBKDADBCBBBMA-UHFFFAOYSA-N
MW642.72 g/mol
LogP12.24
Rot. Bonds2

About 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine

10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine (PubChem CID 162403753) has the molecular formula C44H26N4O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine.

Molecular Properties

Compound Name10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine
PubChem CID162403753
Molecular FormulaC44H26N4O2
Molecular Weight642.72 g/mol
Exact Mass642.21
IUPAC Name10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2ccc3nnc4ccc5ccc(N6c7ccccc7Oc7ccccc76)cc5c4c3c2c1
InChIInChI=1S/C44H26N4O2/c1-5-13-39-35(9-1)47(36-10-2-6-14-40(36)49-39)29-21-17-27-19-23-33-43(31(27)25-29)44-32-26-30(22-18-28(32)20-24-34(44)46-45-33)48-37-11-3-7-15-41(37)50-42-16-8-4-12-38(42)48/h1-26H
InChIKeyXIBKDADBCBBBMA-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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine with MolForge

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Related Compounds

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
10-[2,3,5,6-Tetramethyl-4-(1,2,3,4,5,6,7,8-octafluoroacridin-9-yl)phenyl]phenoxazine
CID 154613162
10-[2,3,4,6-Tetramethyl-5-(1,2,3,4,5,6,7,8-octafluoroacridin-9-yl)phenyl]phenoxazine
CID 154613165
10-[2,3,4,5-Tetramethyl-6-(1,2,3,4,5,6,7,8-octafluoroacridin-9-yl)phenyl]phenoxazine
CID 154613167
10-(11,12-Difluoro-6-phenoxazin-10-ylphenanthro[10,9-b]quinoxalin-3-yl)phenoxazine
CID 155678366
10-[2-(4-Fluorophenyl)-4-naphthalen-1-ylquinolin-8-yl]phenoxazine
CID 176668863
10-[2-(4-Fluorophenyl)-5-methyl-4-naphthalen-1-ylquinolin-8-yl]phenoxazine
CID 176669028
10-(19-Phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-6-yl)phenoxazine
CID 162403750
10-(2,13-Diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaen-7-yl)phenoxazine
CID 178323864
10-[4-[3-(4-Carbazol-9-ylphenyl)-5-(4-phenoxazin-10-ylphenyl)phenyl]phenyl]phenoxazine
CID 20607963
10-[4-[6-(4-Phenoxazin-10-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenoxazine
CID 20607965
10-[4-[3-(4-Phenoxazin-10-ylphenyl)benzo[g]quinoxalin-2-yl]phenyl]phenoxazine
CID 57884863

Frequently Asked Questions

What is the IUPAC name of 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine?
The IUPAC name of 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine (CID 162403753) is 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine.
What is the SMILES notation for 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine?
The canonical SMILES for 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc2ccc3nnc4ccc5ccc(N6c7ccccc7Oc7ccccc76)cc5c4c3c2c1.
What is the InChIKey of 10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine?
The InChIKey is XIBKDADBCBBBMA-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)29-21-17-27-19-23-33-43(31(27)25-29)44-32-26-30(22-18-28(32)20-24-34(44)46-45-33)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-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine?
10-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-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-(20-phenoxazin-10-yl-12,13-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-5-yl)phenoxazine is sourced from PubChem (CID 162403753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).