16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

C90H90O2 — CID 132594165

IUPAC16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESCCCCCCCCCCCCOc1cc(CC2c3c(c4ccccc4c4ccccc34)-c3c2c2ccccc2c2ccccc32)c(OCCCCCCCCCCCC)cc1CC1c2c(c3ccccc3c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C90H90O2/c1-3-5-7-9-11-13-15-17-19-37-55-91-81-59-62(58-80-85-73-49-31-23-41-65(73)69-45-27-35-53-77(69)89(85)90-78-54-36-28-46-70(78)66-42-24-32-50-74(66)86(80)90)82(92-56-38-20-18-16-14-12-10-8-6-4-2)60-61(81)57-79-83-71-47-29-21-39-63(71)67-43-25-33-51-75(67)87(83)88-76-52-34-26-44-68(76)64-40-22-30-48-72(64)84(79)88/h21-36,39-54,59-60,79-80H,3-20,37-38,55-58H2,1-2H3
InChIKeyQJZQTFZOJZMEJG-UHFFFAOYSA-N
MW1203.71 g/mol
LogP26.22
Rot. Bonds28

About 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (PubChem CID 132594165) has the molecular formula C90H90O2 and a molecular weight of 1203.71 g/mol. Its IUPAC name is 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
PubChem CID132594165
Molecular FormulaC90H90O2
Molecular Weight1203.71 g/mol
Exact Mass1202.69
IUPAC Name16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESCCCCCCCCCCCCOc1cc(CC2c3c(c4ccccc4c4ccccc34)-c3c2c2ccccc2c2ccccc32)c(OCCCCCCCCCCCC)cc1CC1c2c(c3ccccc3c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C90H90O2/c1-3-5-7-9-11-13-15-17-19-37-55-91-81-59-62(58-80-85-73-49-31-23-41-65(73)69-45-27-35-53-77(69)89(85)90-78-54-36-28-46-70(78)66-42-24-32-50-74(66)86(80)90)82(92-56-38-20-18-16-14-12-10-8-6-4-2)60-61(81)57-79-83-71-47-29-21-39-63(71)67-43-25-33-51-75(67)87(83)88-76-52-34-26-44-68(76)64-40-22-30-48-72(64)84(79)88/h21-36,39-54,59-60,79-80H,3-20,37-38,55-58H2,1-2H3
InChIKeyQJZQTFZOJZMEJG-UHFFFAOYSA-N
XLogP26.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.71
LogP ≤ 526.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (CID 132594165) is 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is CCCCCCCCCCCCOc1cc(CC2c3c(c4ccccc4c4ccccc34)-c3c2c2ccccc2c2ccccc32)c(OCCCCCCCCCCCC)cc1CC1c2c(c3ccccc3c3ccccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The InChIKey is QJZQTFZOJZMEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H90O2/c1-3-5-7-9-11-13-15-17-19-37-55-91-81-59-62(58-80-85-73-49-31-23-41-65(73)69-45-27-35-53-77(69)89(85)90-78-54-36-28-46-70(78)66-42-24-32-50-74(66)86(80)90)82(92-56-38-20-18-16-14-12-10-8-6-4-2)60-61(81)57-79-83-71-47-29-21-39-63(71)67-43-25-33-51-75(67)87(83)88-76-52-34-26-44-68(76)64-40-22-30-48-72(64)84(79)88/h21-36,39-54,59-60,79-80H,3-20,37-38,55-58H2,1-2H3.
What are the key properties of 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene has a molecular weight of 1203.71 g/mol, XLogP of 26.22, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[2,5-didodecoxy-4-(16-heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaenylmethyl)phenyl]methyl]heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 132594165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).