7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile

C63H51N6O3P — CID 122609964

IUPAC7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C#N)ccc1N2c1c(C#N)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c(P(=O)(c2ccccc2)c2ccccc2)c2c1C1CCC2N1c1ccccc1
InChIInChI=1S/C63H51N6O3P/c1-62(2,3)41-24-28-49-55(34-41)71-53-32-39(36-64)22-26-47(53)68(49)59-46(38-66)60(69-48-27-23-40(37-65)33-54(48)72-56-35-42(63(4,5)6)25-29-50(56)69)61(73(70,44-18-12-8-13-19-44)45-20-14-9-15-21-45)58-52-31-30-51(57(58)59)67(52)43-16-10-7-11-17-43/h7-29,32-35,51-52H,30-31H2,1-6H3
InChIKeyWOBPMVSCXDMGPR-UHFFFAOYSA-N
MW971.11 g/mol
LogP15.08
Rot. Bonds6

About 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile

7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile (PubChem CID 122609964) has the molecular formula C63H51N6O3P and a molecular weight of 971.11 g/mol. Its IUPAC name is 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile.

Molecular Properties

Compound Name7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile
PubChem CID122609964
Molecular FormulaC63H51N6O3P
Molecular Weight971.11 g/mol
Exact Mass970.38
IUPAC Name7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C#N)ccc1N2c1c(C#N)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c(P(=O)(c2ccccc2)c2ccccc2)c2c1C1CCC2N1c1ccccc1
InChIInChI=1S/C63H51N6O3P/c1-62(2,3)41-24-28-49-55(34-41)71-53-32-39(36-64)22-26-47(53)68(49)59-46(38-66)60(69-48-27-23-40(37-65)33-54(48)72-56-35-42(63(4,5)6)25-29-50(56)69)61(73(70,44-18-12-8-13-19-44)45-20-14-9-15-21-45)58-52-31-30-51(57(58)59)67(52)43-16-10-7-11-17-43/h7-29,32-35,51-52H,30-31H2,1-6H3
InChIKeyWOBPMVSCXDMGPR-UHFFFAOYSA-N
XLogP15.08
TPSA116.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.11
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile?
The IUPAC name of 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile (CID 122609964) is 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile.
What is the SMILES notation for 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile?
The canonical SMILES for 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile is CC(C)(C)c1ccc2c(c1)Oc1cc(C#N)ccc1N2c1c(C#N)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c(P(=O)(c2ccccc2)c2ccccc2)c2c1C1CCC2N1c1ccccc1.
What is the InChIKey of 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile?
The InChIKey is WOBPMVSCXDMGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N6O3P/c1-62(2,3)41-24-28-49-55(34-41)71-53-32-39(36-64)22-26-47(53)68(49)59-46(38-66)60(69-48-27-23-40(37-65)33-54(48)72-56-35-42(63(4,5)6)25-29-50(56)69)61(73(70,44-18-12-8-13-19-44)45-20-14-9-15-21-45)58-52-31-30-51(57(58)59)67(52)43-16-10-7-11-17-43/h7-29,32-35,51-52H,30-31H2,1-6H3.
What are the key properties of 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile?
7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile has a molecular weight of 971.11 g/mol, XLogP of 15.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-10-[5-(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-6-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenoxazine-3-carbonitrile is sourced from PubChem (CID 122609964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).