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

C68H56N8O3 — CID 122609904

IUPAC10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C#N)ccc1N2c1c(C#N)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c2c1C1CCC2N1c1ccccc1
InChIInChI=1S/C68H56N8O3/c1-66(2,3)42-18-24-50-58(32-42)77-55-29-39(35-69)15-21-47(55)74(50)63-46(38-72)64(75-48-22-16-40(36-70)30-56(48)78-59-33-43(67(4,5)6)19-25-51(59)75)65(62-54-28-27-53(61(62)63)73(54)45-13-11-10-12-14-45)76-49-23-17-41(37-71)31-57(49)79-60-34-44(68(7,8)9)20-26-52(60)76/h10-26,29-34,53-54H,27-28H2,1-9H3
InChIKeyLIWARIRJJBFWFA-UHFFFAOYSA-N
MW1033.25 g/mol
LogP18.19
Rot. Bonds4

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

10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile (PubChem CID 122609904) has the molecular formula C68H56N8O3 and a molecular weight of 1033.25 g/mol. Its IUPAC name is 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile.

Molecular Properties

Compound Name10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile
PubChem CID122609904
Molecular FormulaC68H56N8O3
Molecular Weight1033.25 g/mol
Exact Mass1032.45
IUPAC Name10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(C#N)ccc1N2c1c(C#N)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c2c1C1CCC2N1c1ccccc1
InChIInChI=1S/C68H56N8O3/c1-66(2,3)42-18-24-50-58(32-42)77-55-29-39(35-69)15-21-47(55)74(50)63-46(38-72)64(75-48-22-16-40(36-70)30-56(48)78-59-33-43(67(4,5)6)19-25-51(59)75)65(62-54-28-27-53(61(62)63)73(54)45-13-11-10-12-14-45)76-49-23-17-41(37-71)31-57(49)79-60-34-44(68(7,8)9)20-26-52(60)76/h10-26,29-34,53-54H,27-28H2,1-9H3
InChIKeyLIWARIRJJBFWFA-UHFFFAOYSA-N
XLogP18.19
TPSA135.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.25
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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
7-tert-butyl-10-[5-(3-tert-butyl-7-isocyanophenoxazin-10-yl)-6-cyano-3-diphenylphosphoryl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]phenoxazine-3-carbonitrile
CID 140745695
1,4-bis(17-tert-butyl-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-yl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2,3-dicarbonitrile
CID 122610008
6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
7-tert-butyl-9-phenylcarbazole-3-carbonitrile
CID 164818835
10-ethylphenoxazine-3,7-dicarbonitrile
CID 102137564
2,7-ditert-butyl-9,9-dimethyl-10-phenylacridine
CID 135248210
2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169853
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
CID 122609789
3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 144689854
3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-yl]-4-carbazol-9-ylbenzonitrile
CID 169027340

Frequently Asked Questions

What is the IUPAC name of 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile?
The IUPAC name of 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile (CID 122609904) is 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile.
What is the SMILES notation for 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile?
The canonical SMILES for 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-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(N2c3ccc(C#N)cc3Oc3cc(C(C)(C)C)ccc32)c2c1C1CCC2N1c1ccccc1.
What is the InChIKey of 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile?
The InChIKey is LIWARIRJJBFWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N8O3/c1-66(2,3)42-18-24-50-58(32-42)77-55-29-39(35-69)15-21-47(55)74(50)63-46(38-72)64(75-48-22-16-40(36-70)30-56(48)78-59-33-43(67(4,5)6)19-25-51(59)75)65(62-54-28-27-53(61(62)63)73(54)45-13-11-10-12-14-45)76-49-23-17-41(37-71)31-57(49)79-60-34-44(68(7,8)9)20-26-52(60)76/h10-26,29-34,53-54H,27-28H2,1-9H3.
What are the key properties of 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile?
10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile has a molecular weight of 1033.25 g/mol, XLogP of 18.19, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5,6-bis(3-tert-butyl-7-cyanophenoxazin-10-yl)-4-cyano-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]-7-tert-butylphenoxazine-3-carbonitrile is sourced from PubChem (CID 122609904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).