3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine

C69H89N3O3 — CID 91294233

IUPAC3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine
SMILESCCCCCCCCCCCc1c(C)c(N2c3ccccc3Oc3ccc(C)c(CCCCCCCCCC)c32)c(N2c3ccccc3Oc3ccc(C)c(CCCCCCCCC)c32)c2c1Nc1ccccc1O2
InChIInChI=1S/C69H89N3O3/c1-7-10-13-16-19-21-24-27-30-39-55-52(6)65(71-57-41-32-35-44-60(57)73-62-48-46-50(4)53(66(62)71)37-29-26-23-20-17-14-11-8-2)68(69-64(55)70-56-40-31-34-43-59(56)75-69)72-58-42-33-36-45-61(58)74-63-49-47-51(5)54(67(63)72)38-28-25-22-18-15-12-9-3/h31-36,40-49,70H,7-30,37-39H2,1-6H3
InChIKeyCTZUBEQGKNXPEH-UHFFFAOYSA-N
MW1008.49 g/mol
LogP22.66
Rot. Bonds29

About 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine

3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine (PubChem CID 91294233) has the molecular formula C69H89N3O3 and a molecular weight of 1008.49 g/mol. Its IUPAC name is 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine.

Molecular Properties

Compound Name3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine
PubChem CID91294233
Molecular FormulaC69H89N3O3
Molecular Weight1008.49 g/mol
Exact Mass1007.69
IUPAC Name3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine
SMILESCCCCCCCCCCCc1c(C)c(N2c3ccccc3Oc3ccc(C)c(CCCCCCCCCC)c32)c(N2c3ccccc3Oc3ccc(C)c(CCCCCCCCC)c32)c2c1Nc1ccccc1O2
InChIInChI=1S/C69H89N3O3/c1-7-10-13-16-19-21-24-27-30-39-55-52(6)65(71-57-41-32-35-44-60(57)73-62-48-46-50(4)53(66(62)71)37-29-26-23-20-17-14-11-8-2)68(69-64(55)70-56-40-31-34-43-59(56)75-69)72-58-42-33-36-45-61(58)74-63-49-47-51(5)54(67(63)72)38-28-25-22-18-15-12-9-3/h31-36,40-49,70H,7-30,37-39H2,1-6H3
InChIKeyCTZUBEQGKNXPEH-UHFFFAOYSA-N
XLogP22.66
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.49
LogP ≤ 522.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine?
The IUPAC name of 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine (CID 91294233) is 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine.
What is the SMILES notation for 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine?
The canonical SMILES for 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine is CCCCCCCCCCCc1c(C)c(N2c3ccccc3Oc3ccc(C)c(CCCCCCCCCC)c32)c(N2c3ccccc3Oc3ccc(C)c(CCCCCCCCC)c32)c2c1Nc1ccccc1O2.
What is the InChIKey of 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine?
The InChIKey is CTZUBEQGKNXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H89N3O3/c1-7-10-13-16-19-21-24-27-30-39-55-52(6)65(71-57-41-32-35-44-60(57)73-62-48-46-50(4)53(66(62)71)37-29-26-23-20-17-14-11-8-2)68(69-64(55)70-56-40-31-34-43-59(56)75-69)72-58-42-33-36-45-61(58)74-63-49-47-51(5)54(67(63)72)38-28-25-22-18-15-12-9-3/h31-36,40-49,70H,7-30,37-39H2,1-6H3.
What are the key properties of 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine?
3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine has a molecular weight of 1008.49 g/mol, XLogP of 22.66, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-decyl-2-methylphenoxazin-10-yl)-2-methyl-4-(2-methyl-1-nonylphenoxazin-10-yl)-1-undecyl-10H-phenoxazine is sourced from PubChem (CID 91294233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).