20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene

C38H30N6 — CID 163833980

IUPAC20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene
SMILESCN1c2ncncc2N2c3ccc4cc3C(C4)C3C4=C(C5N(c6ccccc6)c6ccccc6N5c5ccccc54)C3(C)C12
InChIInChI=1S/C38H30N6/c1-38-33(26-19-22-16-17-28(25(26)18-22)44-31-20-39-21-40-35(31)41(2)37(38)44)32-24-12-6-7-13-27(24)43-30-15-9-8-14-29(30)42(36(43)34(32)38)23-10-4-3-5-11-23/h3-18,20-21,26,33,36-37H,19H2,1-2H3
InChIKeyOGCHJAXOFDJKBG-UHFFFAOYSA-N
MW570.70 g/mol
LogP7.76
Rot. Bonds1

About 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene

20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene (PubChem CID 163833980) has the molecular formula C38H30N6 and a molecular weight of 570.70 g/mol. Its IUPAC name is 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene.

Molecular Properties

Compound Name20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene
PubChem CID163833980
Molecular FormulaC38H30N6
Molecular Weight570.70 g/mol
Exact Mass570.25
IUPAC Name20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene
SMILESCN1c2ncncc2N2c3ccc4cc3C(C4)C3C4=C(C5N(c6ccccc6)c6ccccc6N5c5ccccc54)C3(C)C12
InChIInChI=1S/C38H30N6/c1-38-33(26-19-22-16-17-28(25(26)18-22)44-31-20-39-21-40-35(31)41(2)37(38)44)32-24-12-6-7-13-27(24)43-30-15-9-8-14-29(30)42(36(43)34(32)38)23-10-4-3-5-11-23/h3-18,20-21,26,33,36-37H,19H2,1-2H3
InChIKeyOGCHJAXOFDJKBG-UHFFFAOYSA-N
XLogP7.76
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene with MolForge

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3-methyl-17-methylidene-27,28-diphenyl-3,5,7,10,25,26,28-heptazaheptacyclo[16.11.0.02,10.04,9.011,16.019,24.025,29]nonacosa-4,6,8,11,13,15,19,21,23,26-decaene
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7-(2-methylphenyl)-9-phenyl-8H-purine
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1,3,17,28-tetramethyl-3,6,8,10,25,28-hexazaoctacyclo[15.13.0.02,10.04,9.011,16.018,30.019,24.025,29]triaconta-4,6,8,11,13,15,18(30),19,21,23,26-undecaene
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Frequently Asked Questions

What is the IUPAC name of 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene?
The IUPAC name of 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene (CID 163833980) is 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene.
What is the SMILES notation for 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene?
The canonical SMILES for 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene is CN1c2ncncc2N2c3ccc4cc3C(C4)C3C4=C(C5N(c6ccccc6)c6ccccc6N5c5ccccc54)C3(C)C12.
What is the InChIKey of 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene?
The InChIKey is OGCHJAXOFDJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6/c1-38-33(26-19-22-16-17-28(25(26)18-22)44-31-20-39-21-40-35(31)41(2)37(38)44)32-24-12-6-7-13-27(24)43-30-15-9-8-14-29(30)42(36(43)34(32)38)23-10-4-3-5-11-23/h3-18,20-21,26,33,36-37H,19H2,1-2H3.
What are the key properties of 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene?
20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene has a molecular weight of 570.70 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20,22-dimethyl-17-phenyl-10,17,22,24,26,29-hexazadecacyclo[31.2.1.02,20.03,19.04,9.010,18.011,16.021,29.023,28.030,35]hexatriaconta-3(19),4,6,8,11,13,15,23,25,27,30(35),31,33-tridecaene is sourced from PubChem (CID 163833980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).