6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone

C77H119N21O14 — CID 71467249

IUPAC6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone
SMILESCN1CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCC1
InChIInChI=1S/C77H119N21O14/c1-92-36-8-22-78-50-52(66(101)64(50)99)80-24-10-38-93(2)40-12-26-82-54-56(70(105)68(54)103)84-28-14-42-95(4)44-16-30-86-58-60(74(109)72(58)107)88-32-18-46-97(6)48-20-34-90-62-63(77(112)76(62)111)91-35-21-49-98(7)47-19-33-89-61-59(73(108)75(61)110)87-31-17-45-96(5)43-15-29-85-57-55(69(104)71(57)106)83-27-13-41-94(3)39-11-25-81-53-51(65(100)67(53)102)79-23-9-37-92/h78-91H,8-49H2,1-7H3
InChIKeyHVNZFNCEIHVGBN-UHFFFAOYSA-N
MW1562.93 g/mol
LogP-1.18
Rot. Bonds

About 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone

6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone (PubChem CID 71467249) has the molecular formula C77H119N21O14 and a molecular weight of 1562.93 g/mol. Its IUPAC name is 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone.

Molecular Properties

Compound Name6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone
PubChem CID71467249
Molecular FormulaC77H119N21O14
Molecular Weight1562.93 g/mol
Exact Mass1561.92
IUPAC Name6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone
SMILESCN1CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCC1
InChIInChI=1S/C77H119N21O14/c1-92-36-8-22-78-50-52(66(101)64(50)99)80-24-10-38-93(2)40-12-26-82-54-56(70(105)68(54)103)84-28-14-42-95(4)44-16-30-86-58-60(74(109)72(58)107)88-32-18-46-97(6)48-20-34-90-62-63(77(112)76(62)111)91-35-21-49-98(7)47-19-33-89-61-59(73(108)75(61)110)87-31-17-45-96(5)43-15-29-85-57-55(69(104)71(57)106)83-27-13-41-94(3)39-11-25-81-53-51(65(100)67(53)102)79-23-9-37-92/h78-91H,8-49H2,1-7H3
InChIKeyHVNZFNCEIHVGBN-UHFFFAOYSA-N
XLogP-1.18
TPSA430.08 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.93
LogP ≤ 5-1.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone?
The IUPAC name of 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone (CID 71467249) is 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone.
What is the SMILES notation for 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone?
The canonical SMILES for 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone is CN1CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCC1.
What is the InChIKey of 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone?
The InChIKey is HVNZFNCEIHVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H119N21O14/c1-92-36-8-22-78-50-52(66(101)64(50)99)80-24-10-38-93(2)40-12-26-82-54-56(70(105)68(54)103)84-28-14-42-95(4)44-16-30-86-58-60(74(109)72(58)107)88-32-18-46-97(6)48-20-34-90-62-63(77(112)76(62)111)91-35-21-49-98(7)47-19-33-89-61-59(73(108)75(61)110)87-31-17-45-96(5)43-15-29-85-57-55(69(104)71(57)106)83-27-13-41-94(3)39-11-25-81-53-51(65(100)67(53)102)79-23-9-37-92/h78-91H,8-49H2,1-7H3.
What are the key properties of 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone?
6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone has a molecular weight of 1562.93 g/mol, XLogP of -1.18, 0 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone is sourced from PubChem (CID 71467249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).