5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

C105H157N9O2 — CID 135693192

IUPAC5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c51)c1c(OCCCC)c(-c2ccncc2)cc(OCCCC)c41)-c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c1-3
InChIInChI=1S/C105H157N9O2/c1-9-17-25-31-37-43-49-55-61-81-67-68-82(62-56-50-44-38-32-26-18-10-2)90-89(81)98-107-99(90)109-101-92-84(64-58-52-46-40-34-28-20-12-4)70-72-86(66-60-54-48-42-36-30-22-14-6)94(92)103(111-101)113-105-96-95(88(115-77-23-15-7)79-87(80-73-75-106-76-74-80)97(96)116-78-24-16-8)104(114-105)112-102-93-85(65-59-53-47-41-35-29-21-13-5)71-69-83(91(93)100(108-98)110-102)63-57-51-45-39-33-27-19-11-3/h67-76,79H,9-66,77-78H2,1-8H3,(H2,107,108,109,110,111,112,113,114)
InChIKeyZIMUVJNIYWDDOP-UHFFFAOYSA-N
MW1577.47 g/mol
LogP32.39
Rot. Bonds63

About 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135693192) has the molecular formula C105H157N9O2 and a molecular weight of 1577.47 g/mol. Its IUPAC name is 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135693192
Molecular FormulaC105H157N9O2
Molecular Weight1577.47 g/mol
Exact Mass1576.25
IUPAC Name5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c51)c1c(OCCCC)c(-c2ccncc2)cc(OCCCC)c41)-c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c1-3
InChIInChI=1S/C105H157N9O2/c1-9-17-25-31-37-43-49-55-61-81-67-68-82(62-56-50-44-38-32-26-18-10-2)90-89(81)98-107-99(90)109-101-92-84(64-58-52-46-40-34-28-20-12-4)70-72-86(66-60-54-48-42-36-30-22-14-6)94(92)103(111-101)113-105-96-95(88(115-77-23-15-7)79-87(80-73-75-106-76-74-80)97(96)116-78-24-16-8)104(114-105)112-102-93-85(65-59-53-47-41-35-29-21-13-5)71-69-83(91(93)100(108-98)110-102)63-57-51-45-39-33-27-19-11-3/h67-76,79H,9-66,77-78H2,1-8H3,(H2,107,108,109,110,111,112,113,114)
InChIKeyZIMUVJNIYWDDOP-UHFFFAOYSA-N
XLogP32.39
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds63
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001577.47
LogP ≤ 532.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135528611
5,8,14,17,23,26-hexakis-decyl-32,35-bis(3-methoxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 10235949
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 11672595
23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 134915970
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
5,14,26,35-tetraheptyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137286274
CID 135081144
CID 135081144
5,8,14,17,23,26,32,35-octabutoxy-6,7,15,16,24,25,33,34-octachloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135471803
6,15,24,33-tetraoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135476656
6,15,24,33-tetrahexoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177469688
2-[(14,17,23,26,32,35-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl)oxy]ethyl-trimethylazanium
CID 177408822
6,7,15,16,29,30-hexabutoxy-22,22,23,23-tetramethyl-2,11,20,25,33,34,35,36-octazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1,3,5,7,9,11,13,15,17,19(35),20,24,26(33),27,29,31-hexadecaene
CID 177409017

Frequently Asked Questions

What is the IUPAC name of 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (CID 135693192) is 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c51)c1c(OCCCC)c(-c2ccncc2)cc(OCCCC)c41)-c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c1-3.
What is the InChIKey of 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is ZIMUVJNIYWDDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H157N9O2/c1-9-17-25-31-37-43-49-55-61-81-67-68-82(62-56-50-44-38-32-26-18-10-2)90-89(81)98-107-99(90)109-101-92-84(64-58-52-46-40-34-28-20-12-4)70-72-86(66-60-54-48-42-36-30-22-14-6)94(92)103(111-101)113-105-96-95(88(115-77-23-15-7)79-87(80-73-75-106-76-74-80)97(96)116-78-24-16-8)104(114-105)112-102-93-85(65-59-53-47-41-35-29-21-13-5)71-69-83(91(93)100(108-98)110-102)63-57-51-45-39-33-27-19-11-3/h67-76,79H,9-66,77-78H2,1-8H3,(H2,107,108,109,110,111,112,113,114).
What are the key properties of 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?
5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1577.47 g/mol, XLogP of 32.39, 63 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135693192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).