1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione

C39H47N7O2 — CID 155552678

IUPAC1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione
SMILESCC1(C)c2ccc([nH]2)C2(C)CCCNC(=O)c3cccc(n3)C(=O)NCCCC(C)(c3ccc1[nH]3)c1ccc([nH]1)C(C)(C)c1ccc2[nH]1
InChIInChI=1S/C39H47N7O2/c1-36(2)26-12-16-30(43-26)38(5)20-8-22-40-34(47)24-10-7-11-25(42-24)35(48)41-23-9-21-39(6,31-17-13-27(36)44-31)33-19-15-29(46-33)37(3,4)28-14-18-32(38)45-28/h7,10-19,43-46H,8-9,20-23H2,1-6H3,(H,40,47)(H,41,48)
InChIKeyOTVMEEZPNAOGQK-UHFFFAOYSA-N
MW645.85 g/mol
LogP6.70
Rot. Bonds

About 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione

1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione (PubChem CID 155552678) has the molecular formula C39H47N7O2 and a molecular weight of 645.85 g/mol. Its IUPAC name is 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione.

Molecular Properties

Compound Name1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione
PubChem CID155552678
Molecular FormulaC39H47N7O2
Molecular Weight645.85 g/mol
Exact Mass645.38
IUPAC Name1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione
SMILESCC1(C)c2ccc([nH]2)C2(C)CCCNC(=O)c3cccc(n3)C(=O)NCCCC(C)(c3ccc1[nH]3)c1ccc([nH]1)C(C)(C)c1ccc2[nH]1
InChIInChI=1S/C39H47N7O2/c1-36(2)26-12-16-30(43-26)38(5)20-8-22-40-34(47)24-10-7-11-25(42-24)35(48)41-23-9-21-39(6,31-17-13-27(36)44-31)33-19-15-29(46-33)37(3,4)28-14-18-32(38)45-28/h7,10-19,43-46H,8-9,20-23H2,1-6H3,(H,40,47)(H,41,48)
InChIKeyOTVMEEZPNAOGQK-UHFFFAOYSA-N
XLogP6.70
TPSA134.25 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Analyze 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione?
The IUPAC name of 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione (CID 155552678) is 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione.
What is the SMILES notation for 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione?
The canonical SMILES for 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione is CC1(C)c2ccc([nH]2)C2(C)CCCNC(=O)c3cccc(n3)C(=O)NCCCC(C)(c3ccc1[nH]3)c1ccc([nH]1)C(C)(C)c1ccc2[nH]1.
What is the InChIKey of 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione?
The InChIKey is OTVMEEZPNAOGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O2/c1-36(2)26-12-16-30(43-26)38(5)20-8-22-40-34(47)24-10-7-11-25(42-24)35(48)41-23-9-21-39(6,31-17-13-27(36)44-31)33-19-15-29(46-33)37(3,4)28-14-18-32(38)45-28/h7,10-19,43-46H,8-9,20-23H2,1-6H3,(H,40,47)(H,41,48).
What are the key properties of 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione?
1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione has a molecular weight of 645.85 g/mol, XLogP of 6.70, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17,22,22,31,31-hexamethyl-5,13,36,37,38,39,40-heptazaheptacyclo[15.9.9.17,11.118,21.123,26.127,30.132,35]tetraconta-7(40),8,10,18,20,23,25,27,29,32,34-undecaene-6,12-dione is sourced from PubChem (CID 155552678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).