8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene

C122H196O13 — CID 132533096

IUPAC8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
SMILESCC(C)CCC[C@H](C)CCOc1ccc(-c2cc3c(cc2-c2ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c2)OCCOc2cc(-c4ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c4)c(-c4ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c4)cc2OCCOCCO3)cc1OCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C122H196O13/c1-87(2)33-25-41-95(17)57-65-124-111-53-49-103(79-115(111)128-69-61-99(21)45-29-37-91(9)10)107-83-119-121(85-109(107)105-51-55-113(126-67-59-97(19)43-27-35-89(5)6)117(81-105)130-71-63-101(23)47-31-39-93(13)14)134-77-78-135-122-86-110(106-52-56-114(127-68-60-98(20)44-28-36-90(7)8)118(82-106)131-72-64-102(24)48-32-40-94(15)16)108(84-120(122)133-76-74-123-73-75-132-119)104-50-54-112(125-66-58-96(18)42-26-34-88(3)4)116(80-104)129-70-62-100(22)46-30-38-92(11)12/h49-56,79-102H,25-48,57-78H2,1-24H3/t95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
InChIKeyTXDSBTBYXKTYDP-KNMWFDQGSA-N
MW1870.90 g/mol
LogP35.45
Rot. Bonds68

About 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene

8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene (PubChem CID 132533096) has the molecular formula C122H196O13 and a molecular weight of 1870.90 g/mol. Its IUPAC name is 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene.

Molecular Properties

Compound Name8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
PubChem CID132533096
Molecular FormulaC122H196O13
Molecular Weight1870.90 g/mol
Exact Mass1869.47
IUPAC Name8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
SMILESCC(C)CCC[C@H](C)CCOc1ccc(-c2cc3c(cc2-c2ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c2)OCCOc2cc(-c4ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c4)c(-c4ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c4)cc2OCCOCCO3)cc1OCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C122H196O13/c1-87(2)33-25-41-95(17)57-65-124-111-53-49-103(79-115(111)128-69-61-99(21)45-29-37-91(9)10)107-83-119-121(85-109(107)105-51-55-113(126-67-59-97(19)43-27-35-89(5)6)117(81-105)130-71-63-101(23)47-31-39-93(13)14)134-77-78-135-122-86-110(106-52-56-114(127-68-60-98(20)44-28-36-90(7)8)118(82-106)131-72-64-102(24)48-32-40-94(15)16)108(84-120(122)133-76-74-123-73-75-132-119)104-50-54-112(125-66-58-96(18)42-26-34-88(3)4)116(80-104)129-70-62-100(22)46-30-38-92(11)12/h49-56,79-102H,25-48,57-78H2,1-24H3/t95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
InChIKeyTXDSBTBYXKTYDP-KNMWFDQGSA-N
XLogP35.45
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds68
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.90
LogP ≤ 535.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
The IUPAC name of 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene (CID 132533096) is 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene.
What is the SMILES notation for 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
The canonical SMILES for 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene is CC(C)CCC[C@H](C)CCOc1ccc(-c2cc3c(cc2-c2ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c2)OCCOc2cc(-c4ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c4)c(-c4ccc(OCC[C@@H](C)CCCC(C)C)c(OCC[C@@H](C)CCCC(C)C)c4)cc2OCCOCCO3)cc1OCC[C@@H](C)CCCC(C)C.
What is the InChIKey of 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
The InChIKey is TXDSBTBYXKTYDP-KNMWFDQGSA-N. The full InChI is InChI=1S/C122H196O13/c1-87(2)33-25-41-95(17)57-65-124-111-53-49-103(79-115(111)128-69-61-99(21)45-29-37-91(9)10)107-83-119-121(85-109(107)105-51-55-113(126-67-59-97(19)43-27-35-89(5)6)117(81-105)130-71-63-101(23)47-31-39-93(13)14)134-77-78-135-122-86-110(106-52-56-114(127-68-60-98(20)44-28-36-90(7)8)118(82-106)131-72-64-102(24)48-32-40-94(15)16)108(84-120(122)133-76-74-123-73-75-132-119)104-50-54-112(125-66-58-96(18)42-26-34-88(3)4)116(80-104)129-70-62-100(22)46-30-38-92(11)12/h49-56,79-102H,25-48,57-78H2,1-24H3/t95-,96-,97-,98-,99-,100-,101-,102-/m0/s1.
What are the key properties of 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene has a molecular weight of 1870.90 g/mol, XLogP of 35.45, 68 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,21,22-tetrakis[3,4-bis[(3S)-3,7-dimethyloctoxy]phenyl]-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene is sourced from PubChem (CID 132533096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).