41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene

C35H36N4O6 — CID 102574297

IUPAC41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene
SMILESCC1(C)c2ccc3c(c2)/N=N\c2ccc(cc2)OCCOCCOc2ccc1cc2/N=N/c1ccc(cc1)OCCOCCO3
InChIInChI=1S/C35H36N4O6/c1-35(2)25-3-13-33-31(23-25)38-36-27-5-9-29(10-6-27)43-20-16-41-18-22-45-34-14-4-26(35)24-32(34)39-37-28-7-11-30(12-8-28)42-19-15-40-17-21-44-33/h3-14,23-24H,15-22H2,1-2H3/b38-36-,39-37+
InChIKeyPRGJWFOOKAPAPM-WVCCOWEBSA-N
MW608.70 g/mol
LogP8.42
Rot. Bonds

About 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene

41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene (PubChem CID 102574297) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene.

Molecular Properties

Compound Name41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene
PubChem CID102574297
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene
SMILESCC1(C)c2ccc3c(c2)/N=N\c2ccc(cc2)OCCOCCOc2ccc1cc2/N=N/c1ccc(cc1)OCCOCCO3
InChIInChI=1S/C35H36N4O6/c1-35(2)25-3-13-33-31(23-25)38-36-27-5-9-29(10-6-27)43-20-16-41-18-22-45-34-14-4-26(35)24-32(34)39-37-28-7-11-30(12-8-28)42-19-15-40-17-21-44-33/h3-14,23-24H,15-22H2,1-2H3/b38-36-,39-37+
InChIKeyPRGJWFOOKAPAPM-WVCCOWEBSA-N
XLogP8.42
TPSA104.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene?
The IUPAC name of 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene (CID 102574297) is 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene.
What is the SMILES notation for 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene?
The canonical SMILES for 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene is CC1(C)c2ccc3c(c2)/N=N\c2ccc(cc2)OCCOCCOc2ccc1cc2/N=N/c1ccc(cc1)OCCOCCO3.
What is the InChIKey of 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene?
The InChIKey is PRGJWFOOKAPAPM-WVCCOWEBSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-35(2)25-3-13-33-31(23-25)38-36-27-5-9-29(10-6-27)43-20-16-41-18-22-45-34-14-4-26(35)24-32(34)39-37-28-7-11-30(12-8-28)42-19-15-40-17-21-44-33/h3-14,23-24H,15-22H2,1-2H3/b38-36-,39-37+.
What are the key properties of 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene?
41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene has a molecular weight of 608.70 g/mol, XLogP of 8.42, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 41,41-dimethyl-10,13,16,29,32,35-hexaoxa-2,3,21,22-tetrazahexacyclo[34.2.2.217,20.16,25.04,9.023,28]tritetraconta-1(39),2,4(9),5,7,17,19,21,23(28),24,26,36(40),37,42-tetradecaene is sourced from PubChem (CID 102574297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).