3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine

C56H56N4O2 — CID 118912155

IUPAC3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1ccc2c3ccc(N4c5ccc(C(C)(C)C)cc5Oc5cc(C(C)(C)C)ccc54)cc3c3nccnc3c2c1
InChIInChI=1S/C56H56N4O2/c1-53(2,3)33-13-21-43-47(27-33)61-48-28-34(54(4,5)6)14-22-44(48)59(43)37-17-19-39-40-20-18-38(32-42(40)52-51(41(39)31-37)57-25-26-58-52)60-45-23-15-35(55(7,8)9)29-49(45)62-50-30-36(56(10,11)12)16-24-46(50)60/h13-32H,1-12H3
InChIKeyNWKHHNGUZYYSGX-UHFFFAOYSA-N
MW817.09 g/mol
LogP16.28
Rot. Bonds2

About 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine

3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine (PubChem CID 118912155) has the molecular formula C56H56N4O2 and a molecular weight of 817.09 g/mol. Its IUPAC name is 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine.

Molecular Properties

Compound Name3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine
PubChem CID118912155
Molecular FormulaC56H56N4O2
Molecular Weight817.09 g/mol
Exact Mass816.44
IUPAC Name3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1ccc2c3ccc(N4c5ccc(C(C)(C)C)cc5Oc5cc(C(C)(C)C)ccc54)cc3c3nccnc3c2c1
InChIInChI=1S/C56H56N4O2/c1-53(2,3)33-13-21-43-47(27-33)61-48-28-34(54(4,5)6)14-22-44(48)59(43)37-17-19-39-40-20-18-38(32-42(40)52-51(41(39)31-37)57-25-26-58-52)60-45-23-15-35(55(7,8)9)29-49(45)62-50-30-36(56(10,11)12)16-24-46(50)60/h13-32H,1-12H3
InChIKeyNWKHHNGUZYYSGX-UHFFFAOYSA-N
XLogP16.28
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine?
The IUPAC name of 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine (CID 118912155) is 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine.
What is the SMILES notation for 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine?
The canonical SMILES for 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine is CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1N2c1ccc2c3ccc(N4c5ccc(C(C)(C)C)cc5Oc5cc(C(C)(C)C)ccc54)cc3c3nccnc3c2c1.
What is the InChIKey of 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine?
The InChIKey is NWKHHNGUZYYSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N4O2/c1-53(2,3)33-13-21-43-47(27-33)61-48-28-34(54(4,5)6)14-22-44(48)59(43)37-17-19-39-40-20-18-38(32-42(40)52-51(41(39)31-37)57-25-26-58-52)60-45-23-15-35(55(7,8)9)29-49(45)62-50-30-36(56(10,11)12)16-24-46(50)60/h13-32H,1-12H3.
What are the key properties of 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine?
3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine has a molecular weight of 817.09 g/mol, XLogP of 16.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-10-[6-(3,7-ditert-butylphenoxazin-10-yl)phenanthro[9,10-b]pyrazin-11-yl]phenoxazine is sourced from PubChem (CID 118912155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).