6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile

C40H35N3 — CID 164528968

IUPAC6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile
SMILESCC(C)(C)C1=C(c2cc(C#N)cc3c2c2cccc4c5c(-c6ccccc6C(C)(C)C)cc(C#N)cc5n3c24)C=CCC1
InChIInChI=1S/C40H35N3/c1-39(2,3)32-16-9-7-12-26(32)30-18-24(22-41)20-34-36(30)28-14-11-15-29-37-31(27-13-8-10-17-33(27)40(4,5)6)19-25(23-42)21-35(37)43(34)38(28)29/h7-9,11-16,18-21H,10,17H2,1-6H3
InChIKeyJSYFLWHOQIHXTC-UHFFFAOYSA-N
MW557.74 g/mol
LogP10.69
Rot. Bonds2

About 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile

6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile (PubChem CID 164528968) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile.

Molecular Properties

Compound Name6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile
PubChem CID164528968
Molecular FormulaC40H35N3
Molecular Weight557.74 g/mol
Exact Mass557.28
IUPAC Name6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile
SMILESCC(C)(C)C1=C(c2cc(C#N)cc3c2c2cccc4c5c(-c6ccccc6C(C)(C)C)cc(C#N)cc5n3c24)C=CCC1
InChIInChI=1S/C40H35N3/c1-39(2,3)32-16-9-7-12-26(32)30-18-24(22-41)20-34-36(30)28-14-11-15-29-37-31(27-13-8-10-17-33(27)40(4,5)6)19-25(23-42)21-35(37)43(34)38(28)29/h7-9,11-16,18-21H,10,17H2,1-6H3
InChIKeyJSYFLWHOQIHXTC-UHFFFAOYSA-N
XLogP10.69
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile with MolForge

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Related Compounds

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CID 170286516
10-(4-dibenzofuran-1-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164528888
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5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
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5-phenanthren-9-yl-15-(3,4,5,6-tetrahydrophenanthren-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-4,16-dicarbonitrile
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1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
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CID 169156606
CID 169156606
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2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
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3-(3-tert-butylcarbazol-9-yl)-5-[3-(6-tert-butyl-3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
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1,11,18,28-tetramethyl-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile?
The IUPAC name of 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile (CID 164528968) is 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile.
What is the SMILES notation for 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile?
The canonical SMILES for 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile is CC(C)(C)C1=C(c2cc(C#N)cc3c2c2cccc4c5c(-c6ccccc6C(C)(C)C)cc(C#N)cc5n3c24)C=CCC1.
What is the InChIKey of 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile?
The InChIKey is JSYFLWHOQIHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-39(2,3)32-16-9-7-12-26(32)30-18-24(22-41)20-34-36(30)28-14-11-15-29-37-31(27-13-8-10-17-33(27)40(4,5)6)19-25(23-42)21-35(37)43(34)38(28)29/h7-9,11-16,18-21H,10,17H2,1-6H3.
What are the key properties of 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile?
6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile has a molecular weight of 557.74 g/mol, XLogP of 10.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butylcyclohexa-1,5-dien-1-yl)-14-(2-tert-butylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene-4,16-dicarbonitrile is sourced from PubChem (CID 164528968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).