18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile

C37H29N7 — CID 130359120

IUPAC18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile
SMILESC=C1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C2C3N(C)c4ccccc4N3c3ccc(C#N)cc3C12C
InChIInChI=1S/C37H29N7/c1-23-26-13-7-8-14-28(26)44-34-33(39-19-20-40-34)42(25-11-5-4-6-12-25)36(44)32-35-41(3)30-15-9-10-16-31(30)43(35)29-18-17-24(22-38)21-27(29)37(23,32)2/h4-21,32,35-36H,1H2,2-3H3
InChIKeyUFSYFKGKYXMAEJ-UHFFFAOYSA-N
MW571.69 g/mol
LogP7.49
Rot. Bonds1

About 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile

18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile (PubChem CID 130359120) has the molecular formula C37H29N7 and a molecular weight of 571.69 g/mol. Its IUPAC name is 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile.

Molecular Properties

Compound Name18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile
PubChem CID130359120
Molecular FormulaC37H29N7
Molecular Weight571.69 g/mol
Exact Mass571.25
IUPAC Name18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile
SMILESC=C1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C2C3N(C)c4ccccc4N3c3ccc(C#N)cc3C12C
InChIInChI=1S/C37H29N7/c1-23-26-13-7-8-14-28(26)44-34-33(39-19-20-40-34)42(25-11-5-4-6-12-25)36(44)32-35-41(3)30-15-9-10-16-31(30)43(35)29-18-17-24(22-38)21-27(29)37(23,32)2/h4-21,32,35-36H,1H2,2-3H3
InChIKeyUFSYFKGKYXMAEJ-UHFFFAOYSA-N
XLogP7.49
TPSA62.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile with MolForge

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Related Compounds

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CID 123285328
8,9-dimethyl-11-phenyl-8-(10-phenyl-10a,11-dihydroindolo[1,2-a]benzimidazol-11-yl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
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ethene;10,10,14-trimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene
CID 144782442
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
17-methylidene-32-phenyl-3-propan-2-yl-3,8,10,25,27,30,32-heptazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4(9),5,7,11,13,15,19,21,23,26,28,30-dodecaene
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3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
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CID 138507493
8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
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4-[(2R)-3-(4-cyanophenyl)-2-methyl-2H-benzimidazol-1-yl]-3-methylbenzonitrile
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CID 70987182

Frequently Asked Questions

What is the IUPAC name of 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile?
The IUPAC name of 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile (CID 130359120) is 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile.
What is the SMILES notation for 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile?
The canonical SMILES for 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile is C=C1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C2C3N(C)c4ccccc4N3c3ccc(C#N)cc3C12C.
What is the InChIKey of 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile?
The InChIKey is UFSYFKGKYXMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N7/c1-23-26-13-7-8-14-28(26)44-34-33(39-19-20-40-34)42(25-11-5-4-6-12-25)36(44)32-35-41(3)30-15-9-10-16-31(30)43(35)29-18-17-24(22-38)21-27(29)37(23,32)2/h4-21,32,35-36H,1H2,2-3H3.
What are the key properties of 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile?
18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile has a molecular weight of 571.69 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18,32-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,32-hexazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene-21-carbonitrile is sourced from PubChem (CID 130359120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).