9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene

C52H52O4 — CID 102273576

IUPAC9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene
SMILESCCC1(CC)c2cc3ccc2-c2ccc(cc21)COCc1ccc(cc1)OCc1ccc2c(c1)C(CC)(CC)c1cc(ccc1-2)COc1ccc(cc1)COC3
InChIInChI=1S/C52H52O4/c1-5-51(6-2)47-25-37-13-21-43(47)44-22-14-38(26-48(44)51)32-54-30-36-11-19-42(20-12-36)56-34-40-16-24-46-45-23-15-39(27-49(45)52(7-3,8-4)50(46)28-40)33-55-41-17-9-35(10-18-41)29-53-31-37/h9-28H,5-8,29-34H2,1-4H3
InChIKeyYPIPOMFMUNLLRX-UHFFFAOYSA-N
MW740.98 g/mol
LogP12.76
Rot. Bonds4

About 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene

9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene (PubChem CID 102273576) has the molecular formula C52H52O4 and a molecular weight of 740.98 g/mol. Its IUPAC name is 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene.

Molecular Properties

Compound Name9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene
PubChem CID102273576
Molecular FormulaC52H52O4
Molecular Weight740.98 g/mol
Exact Mass740.39
IUPAC Name9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene
SMILESCCC1(CC)c2cc3ccc2-c2ccc(cc21)COCc1ccc(cc1)OCc1ccc2c(c1)C(CC)(CC)c1cc(ccc1-2)COc1ccc(cc1)COC3
InChIInChI=1S/C52H52O4/c1-5-51(6-2)47-25-37-13-21-43(47)44-22-14-38(26-48(44)51)32-54-30-36-11-19-42(20-12-36)56-34-40-16-24-46-45-23-15-39(27-49(45)52(7-3,8-4)50(46)28-40)33-55-41-17-9-35(10-18-41)29-53-31-37/h9-28H,5-8,29-34H2,1-4H3
InChIKeyYPIPOMFMUNLLRX-UHFFFAOYSA-N
XLogP12.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene with MolForge

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Related Compounds

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3-hydroxybutanoic acid;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
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3,6-dibromo-9-(9,9-diethylfluoren-2-yl)carbazole
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1-bromopropane;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
CID 174417666
6-methyl-2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 66605650
9,9-diethyl-7-(4-phenylphenyl)fluoren-2-amine
CID 121321489
7-[7-[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)fluoren-2-yl]-9,9-diethylfluoren-2-yl]-9,9-diethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 118424877
2,7-bis[7-(9,9-diethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-diethylfluorene;2-(9,9-diethylfluoren-2-yl)-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 160707659
2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
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Frequently Asked Questions

What is the IUPAC name of 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene?
The IUPAC name of 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene (CID 102273576) is 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene.
What is the SMILES notation for 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene?
The canonical SMILES for 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene is CCC1(CC)c2cc3ccc2-c2ccc(cc21)COCc1ccc(cc1)OCc1ccc2c(c1)C(CC)(CC)c1cc(ccc1-2)COc1ccc(cc1)COC3.
What is the InChIKey of 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene?
The InChIKey is YPIPOMFMUNLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O4/c1-5-51(6-2)47-25-37-13-21-43(47)44-22-14-38(26-48(44)51)32-54-30-36-11-19-42(20-12-36)56-34-40-16-24-46-45-23-15-39(27-49(45)52(7-3,8-4)50(46)28-40)33-55-41-17-9-35(10-18-41)29-53-31-37/h9-28H,5-8,29-34H2,1-4H3.
What are the key properties of 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene?
9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene has a molecular weight of 740.98 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,29,29-tetraethyl-2,16,22,36-tetraoxanonacyclo[36.2.2.217,20.14,8.110,14.124,28.130,34.07,11.027,31]octatetraconta-1(41),4(48),5,7,10,12,14(47),17,19,24(44),25,27,30,32,34(43),38(42),39,45-octadecaene is sourced from PubChem (CID 102273576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).