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

C60H52N4O4 — CID 122610008

IUPAC1,4-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
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc3oc4ccccc4c3cc1N2c1c(C#N)c(C#N)c(N2c3ccc(C(C)(C)C)cc3Oc3cc4oc5ccccc5c4cc32)c2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C60H52N4O4/c1-57(2,3)33-19-21-41-49(25-33)67-51-29-47-37(35-15-11-13-17-45(35)65-47)27-43(51)63(41)55-39(31-61)40(32-62)56(54-53(55)59(7,8)23-24-60(54,9)10)64-42-22-20-34(58(4,5)6)26-50(42)68-52-30-48-38(28-44(52)64)36-16-12-14-18-46(36)66-48/h11-22,25-30H,23-24H2,1-10H3
InChIKeyPRKCLQAOCKGJDF-UHFFFAOYSA-N
MW893.10 g/mol
LogP17.32
Rot. Bonds2

About 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

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 (PubChem CID 122610008) has the molecular formula C60H52N4O4 and a molecular weight of 893.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID122610008
Molecular FormulaC60H52N4O4
Molecular Weight893.10 g/mol
Exact Mass892.40
IUPAC Name1,4-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
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc3oc4ccccc4c3cc1N2c1c(C#N)c(C#N)c(N2c3ccc(C(C)(C)C)cc3Oc3cc4oc5ccccc5c4cc32)c2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C60H52N4O4/c1-57(2,3)33-19-21-41-49(25-33)67-51-29-47-37(35-15-11-13-17-45(35)65-47)27-43(51)63(41)55-39(31-61)40(32-62)56(54-53(55)59(7,8)23-24-60(54,9)10)64-42-22-20-34(58(4,5)6)26-50(42)68-52-30-48-38(28-44(52)64)36-16-12-14-18-46(36)66-48/h11-22,25-30H,23-24H2,1-10H3
InChIKeyPRKCLQAOCKGJDF-UHFFFAOYSA-N
XLogP17.32
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-isocyano-3,6-bis(17-phenyl-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)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carbonitrile
CID 140745766
6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
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
4-tert-butyl-8-(4-tert-butylphenyl)-N-dibenzofuran-3-yl-17,17,20,20-tetramethyl-N-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-11-amine
CID 167372024
9-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787408
15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167372781
14-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4,6,8,12,14,16(28),18(27),19(24),25-decaene
CID 167384286
N-(4-tert-butylphenyl)-24-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-2-yl-2,7,11,11,14,14,27-heptamethyl-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,7.08,30.010,15.018,23.029,31]hentriaconta-8(30),9,15,18(23),19,21,25(31),26,28-nonaen-21-amine
CID 161297344
15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(4-dibenzofuran-3-ylphenyl)-5,5,8,8-tetramethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
CID 174291787
2,8-ditert-butyldibenzofuran
CID 14914466
24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene
CID 174126699
7-tert-butyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 118153211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)Oc1cc3oc4ccccc4c3cc1N2c1c(C#N)c(C#N)c(N2c3ccc(C(C)(C)C)cc3Oc3cc4oc5ccccc5c4cc32)c2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 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?
The InChIKey is PRKCLQAOCKGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N4O4/c1-57(2,3)33-19-21-41-49(25-33)67-51-29-47-37(35-15-11-13-17-45(35)65-47)27-43(51)63(41)55-39(31-61)40(32-62)56(54-53(55)59(7,8)23-24-60(54,9)10)64-42-22-20-34(58(4,5)6)26-50(42)68-52-30-48-38(28-44(52)64)36-16-12-14-18-46(36)66-48/h11-22,25-30H,23-24H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 893.10 g/mol, XLogP of 17.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122610008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).