15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne

C47H46O6 — CID 102329639

IUPAC15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne
SMILESCC(C)(C)c1ccc2c(c1)C#Cc1cc3c(cc1OCCCO2)C#Cc1cc2c(cc1OCCCO3)C#Cc1cc(C(C)(C)C)ccc1OCCCO2
InChIInChI=1S/C47H46O6/c1-46(2,3)38-16-18-40-32(26-38)10-12-34-28-44-36(30-42(34)50-22-7-20-48-40)14-15-37-31-43-35(29-45(37)53-25-9-24-52-44)13-11-33-27-39(47(4,5)6)17-19-41(33)49-21-8-23-51-43/h16-19,26-31H,7-9,20-25H2,1-6H3
InChIKeyDSVOMMSEGNIGMK-UHFFFAOYSA-N
MW706.88 g/mol
LogP8.96
Rot. Bonds

About 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne

15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne (PubChem CID 102329639) has the molecular formula C47H46O6 and a molecular weight of 706.88 g/mol. Its IUPAC name is 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne.

Molecular Properties

Compound Name15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne
PubChem CID102329639
Molecular FormulaC47H46O6
Molecular Weight706.88 g/mol
Exact Mass706.33
IUPAC Name15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne
SMILESCC(C)(C)c1ccc2c(c1)C#Cc1cc3c(cc1OCCCO2)C#Cc1cc2c(cc1OCCCO3)C#Cc1cc(C(C)(C)C)ccc1OCCCO2
InChIInChI=1S/C47H46O6/c1-46(2,3)38-16-18-40-32(26-38)10-12-34-28-44-36(30-42(34)50-22-7-20-48-40)14-15-37-31-43-35(29-45(37)53-25-9-24-52-44)13-11-33-27-39(47(4,5)6)17-19-41(33)49-21-8-23-51-43/h16-19,26-31H,7-9,20-25H2,1-6H3
InChIKeyDSVOMMSEGNIGMK-UHFFFAOYSA-N
XLogP8.96
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne with MolForge

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Related Compounds

8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765
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CID 15754865
6-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 177284637
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247703
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
6-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
CID 140802807
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 167250996
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-yl]piperazine
CID 95479293
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Frequently Asked Questions

What is the IUPAC name of 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne?
The IUPAC name of 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne (CID 102329639) is 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne.
What is the SMILES notation for 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne?
The canonical SMILES for 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne is CC(C)(C)c1ccc2c(c1)C#Cc1cc3c(cc1OCCCO2)C#Cc1cc2c(cc1OCCCO3)C#Cc1cc(C(C)(C)C)ccc1OCCCO2.
What is the InChIKey of 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne?
The InChIKey is DSVOMMSEGNIGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46O6/c1-46(2,3)38-16-18-40-32(26-38)10-12-34-28-44-36(30-42(34)50-22-7-20-48-40)14-15-37-31-43-35(29-45(37)53-25-9-24-52-44)13-11-33-27-39(47(4,5)6)17-19-41(33)49-21-8-23-51-43/h16-19,26-31H,7-9,20-25H2,1-6H3.
What are the key properties of 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne?
15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne has a molecular weight of 706.88 g/mol, XLogP of 8.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,35-ditert-butyl-7,11,23,27,39,43-hexaoxaheptacyclo[26.17.0.04,22.06,20.012,17.030,44.033,38]pentatetraconta-1(28),4(22),5,12(17),13,15,20,29,33(38),34,36,44-dodecaen-2,18,31-triyne is sourced from PubChem (CID 102329639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).