2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile

C60H40N8O2 — CID 122609852

IUPAC2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile
SMILESCC1(C)Oc2c(c(-n3c4cnccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c(C#N)c(C#N)c2-n2c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)OC1(C)C
InChIInChI=1S/C60H40N8O2/c1-59(2)60(3,4)70-58-56(68-52-30-50-42(28-44(52)40-24-26-64-34-54(40)68)38-20-12-14-22-48(38)66(50)36-17-9-6-10-18-36)46(32-62)45(31-61)55(57(58)69-59)67-51-29-49-41(27-43(51)39-23-25-63-33-53(39)67)37-19-11-13-21-47(37)65(49)35-15-7-5-8-16-35/h5-30,33-34H,1-4H3
InChIKeyGLCOIFQZYFPDHA-UHFFFAOYSA-N
MW905.03 g/mol
LogP13.94
Rot. Bonds4

About 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile

2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile (PubChem CID 122609852) has the molecular formula C60H40N8O2 and a molecular weight of 905.03 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile
PubChem CID122609852
Molecular FormulaC60H40N8O2
Molecular Weight905.03 g/mol
Exact Mass904.33
IUPAC Name2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile
SMILESCC1(C)Oc2c(c(-n3c4cnccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c(C#N)c(C#N)c2-n2c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)OC1(C)C
InChIInChI=1S/C60H40N8O2/c1-59(2)60(3,4)70-58-56(68-52-30-50-42(28-44(52)40-24-26-64-34-54(40)68)38-20-12-14-22-48(38)66(50)36-17-9-6-10-18-36)46(32-62)45(31-61)55(57(58)69-59)67-51-29-49-41(27-43(51)39-23-25-63-33-53(39)67)37-19-11-13-21-47(37)65(49)35-15-7-5-8-16-35/h5-30,33-34H,1-4H3
InChIKeyGLCOIFQZYFPDHA-UHFFFAOYSA-N
XLogP13.94
TPSA111.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.03
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile with MolForge

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Related Compounds

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CID 138565504
CID 138565599
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CID 140745828
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CID 146187389
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CID 146654483

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile?
The IUPAC name of 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile (CID 122609852) is 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile.
What is the SMILES notation for 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile?
The canonical SMILES for 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile is CC1(C)Oc2c(c(-n3c4cnccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c(C#N)c(C#N)c2-n2c3cnccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)OC1(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile?
The InChIKey is GLCOIFQZYFPDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N8O2/c1-59(2)60(3,4)70-58-56(68-52-30-50-42(28-44(52)40-24-26-64-34-54(40)68)38-20-12-14-22-48(38)66(50)36-17-9-6-10-18-36)46(32-62)45(31-61)55(57(58)69-59)67-51-29-49-41(27-43(51)39-23-25-63-33-53(39)67)37-19-11-13-21-47(37)65(49)35-15-7-5-8-16-35/h5-30,33-34H,1-4H3.
What are the key properties of 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile?
2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile has a molecular weight of 905.03 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-5,8-bis(14-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-10-yl)-1,4-benzodioxine-6,7-dicarbonitrile is sourced from PubChem (CID 122609852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).