25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C44H56O4 — CID 101214051

IUPAC25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCC(C)(C)Oc1c2cccc1Cc1cccc(c1OC(C)(C)C)Cc1cccc(c1OC(C)(C)C)Cc1cccc(c1OC(C)(C)C)C2
InChIInChI=1S/C44H56O4/c1-41(2,3)45-37-29-17-13-18-30(37)26-32-20-15-22-34(39(32)47-43(7,8)9)28-36-24-16-23-35(40(36)48-44(10,11)12)27-33-21-14-19-31(25-29)38(33)46-42(4,5)6/h13-24H,25-28H2,1-12H3
InChIKeyKWVCUJKFBSHGOC-UHFFFAOYSA-N
MW648.93 g/mol
LogP11.07
Rot. Bonds4

About 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 101214051) has the molecular formula C44H56O4 and a molecular weight of 648.93 g/mol. Its IUPAC name is 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID101214051
Molecular FormulaC44H56O4
Molecular Weight648.93 g/mol
Exact Mass648.42
IUPAC Name25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCC(C)(C)Oc1c2cccc1Cc1cccc(c1OC(C)(C)C)Cc1cccc(c1OC(C)(C)C)Cc1cccc(c1OC(C)(C)C)C2
InChIInChI=1S/C44H56O4/c1-41(2,3)45-37-29-17-13-18-30(37)26-32-20-15-22-34(39(32)47-43(7,8)9)28-36-24-16-23-35(40(36)48-44(10,11)12)27-33-21-14-19-31(25-29)38(33)46-42(4,5)6/h13-24H,25-28H2,1-12H3
InChIKeyKWVCUJKFBSHGOC-UHFFFAOYSA-N
XLogP11.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Related Compounds

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CID 22734690
1-fluoro-3-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
CID 58073941
2-chloro-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 68785646
25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 10484972
5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 139364349
N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride
CID 57325396
1-ethenyl-3-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
CID 67824410
9,10-dihydroanthracene;methanamine
CID 123513741
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
5-tert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 10767079
2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid
CID 100979111
40,41-diethoxy-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 10579962

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 101214051) is 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CC(C)(C)Oc1c2cccc1Cc1cccc(c1OC(C)(C)C)Cc1cccc(c1OC(C)(C)C)Cc1cccc(c1OC(C)(C)C)C2.
What is the InChIKey of 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is KWVCUJKFBSHGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56O4/c1-41(2,3)45-37-29-17-13-18-30(37)26-32-20-15-22-34(39(32)47-43(7,8)9)28-36-24-16-23-35(40(36)48-44(10,11)12)27-33-21-14-19-31(25-29)38(33)46-42(4,5)6/h13-24H,25-28H2,1-12H3.
What are the key properties of 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 648.93 g/mol, XLogP of 11.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrakis[(2-methylpropan-2-yl)oxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 101214051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).