6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone

C87H134N16O14 — CID 58529196

IUPAC6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone
SMILESCN1CCCCc2c(c(=O)c2=O)CCCCN(C)CCCCc2c(c(=O)c2=O)CCCCN(C)CCCN(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)CCCCc2c(c(=O)c2=O)CCCC1
InChIInChI=1S/C87H134N16O14/c1-96-44-15-9-30-60-61(75(105)74(60)104)31-10-16-45-97(2)47-18-12-33-63-65(79(109)77(63)107)35-14-20-49-99(4)58-29-59-103(8)57-28-43-95-73-72(86(116)87(73)117)94-42-27-56-102(7)55-26-41-93-71-70(84(114)85(71)115)92-40-25-54-101(6)53-24-39-91-69-68(82(112)83(69)113)90-38-23-52-100(5)51-22-37-89-67-66(80(110)81(67)111)88-36-21-50-98(3)48-19-13-34-64-62(32-11-17-46-96)76(106)78(64)108/h88-95H,9-59H2,1-8H3
InChIKeyJKZROLZXJSTNNW-UHFFFAOYSA-N
MW1628.13 g/mol
LogP2.27
Rot. Bonds

About 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone

6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone (PubChem CID 58529196) has the molecular formula C87H134N16O14 and a molecular weight of 1628.13 g/mol. Its IUPAC name is 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone.

Molecular Properties

Compound Name6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone
PubChem CID58529196
Molecular FormulaC87H134N16O14
Molecular Weight1628.13 g/mol
Exact Mass1627.03
IUPAC Name6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone
SMILESCN1CCCCc2c(c(=O)c2=O)CCCCN(C)CCCCc2c(c(=O)c2=O)CCCCN(C)CCCN(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)CCCCc2c(c(=O)c2=O)CCCC1
InChIInChI=1S/C87H134N16O14/c1-96-44-15-9-30-60-61(75(105)74(60)104)31-10-16-45-97(2)47-18-12-33-63-65(79(109)77(63)107)35-14-20-49-99(4)58-29-59-103(8)57-28-43-95-73-72(86(116)87(73)117)94-42-27-56-102(7)55-26-41-93-71-70(84(114)85(71)115)92-40-25-54-101(6)53-24-39-91-69-68(82(112)83(69)113)90-38-23-52-100(5)51-22-37-89-67-66(80(110)81(67)111)88-36-21-50-98(3)48-19-13-34-64-62(32-11-17-46-96)76(106)78(64)108/h88-95H,9-59H2,1-8H3
InChIKeyJKZROLZXJSTNNW-UHFFFAOYSA-N
XLogP2.27
TPSA361.14 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.13
LogP ≤ 52.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone with MolForge

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Related Compounds

6,19,32,45,58,71-hexamethyl-2,6,10,15,19,23,28,32,45,58,71,75-dodecazaheptacyclo[74.2.0.011,14.024,27.037,40.050,53.063,66]octaheptaconta-1(76),11(14),24(27),37(40),50(53),63(66)-hexaene-12,13,25,26,38,39,51,52,64,65,77,78-dodecone
CID 58529200
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
18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
CID 58529209
(3S)-18,31,44,57-tetramethyl-3-(2-methylsulfanylethyl)-2,5,9,14,18,22,27,31,35,40,44,48,53,57,61-pentadecazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
CID 71467213
1,8,9,13-tetramethyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 142113332
6-methyl-2,3,4,7-tetrahydro-1H-pyrido[2,3-d]pyridazine-5,8-dione
CID 20644435
7,11-dimethyl-1-thia-4,7,11,14-tetrazacyclohexadecane-5,13-dione
CID 10590500
1,6,6,11-tetramethyl-1,4,8,11-tetrazacyclotetradecane-5,7-dione
CID 12710130
7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
CID 101488986
1-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-one
CID 84649764
5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
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1-methylpiperidin-2-one;piperidin-2-one
CID 137374388

Frequently Asked Questions

What is the IUPAC name of 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone?
The IUPAC name of 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone (CID 58529196) is 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone.
What is the SMILES notation for 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone?
The canonical SMILES for 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone is CN1CCCCc2c(c(=O)c2=O)CCCCN(C)CCCCc2c(c(=O)c2=O)CCCCN(C)CCCN(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)CCCCc2c(c(=O)c2=O)CCCC1.
What is the InChIKey of 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone?
The InChIKey is JKZROLZXJSTNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H134N16O14/c1-96-44-15-9-30-60-61(75(105)74(60)104)31-10-16-45-97(2)47-18-12-33-63-65(79(109)77(63)107)35-14-20-49-99(4)58-29-59-103(8)57-28-43-95-73-72(86(116)87(73)117)94-42-27-56-102(7)55-26-41-93-71-70(84(114)85(71)115)92-40-25-54-101(6)53-24-39-91-69-68(82(112)83(69)113)90-38-23-52-100(5)51-22-37-89-67-66(80(110)81(67)111)88-36-21-50-98(3)48-19-13-34-64-62(32-11-17-46-96)76(106)78(64)108/h88-95H,9-59H2,1-8H3.
What are the key properties of 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone?
6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone has a molecular weight of 1628.13 g/mol, XLogP of 2.27, 0 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone is sourced from PubChem (CID 58529196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).