6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

C232H274N8 — CID 177455473

IUPAC6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc4c(cc3-c3ccc5c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-5)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)c(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)cc63)-c3cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)c(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc3-5)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)c(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc43)cc21
InChIInChI=1S/C232H274N8/c1-17-33-49-81-129-225(130-82-50-34-18-2)201-105-73-65-97-169(201)177-121-113-161(145-209(177)225)185-153-193-194(154-186(185)162-114-122-178-170-98-66-74-106-202(170)226(210(178)146-162,131-83-51-35-19-3)132-84-52-36-20-4)218-233-217(193)237-219-195-155-187(163-115-123-179-171-99-67-75-107-203(171)227(211(179)147-163,133-85-53-37-21-5)134-86-54-38-22-6)188(164-116-124-180-172-100-68-76-108-204(172)228(212(180)148-164,135-87-55-39-23-7)136-88-56-40-24-8)156-196(195)221(234-219)239-223-199-159-191(167-119-127-183-175-103-71-79-111-207(175)231(215(183)151-167,141-93-61-45-29-13)142-94-62-46-30-14)192(168-120-128-184-176-104-72-80-112-208(176)232(216(184)152-168,143-95-63-47-31-15)144-96-64-48-32-16)160-200(199)224(236-223)240-222-198-158-190(166-118-126-182-174-102-70-78-110-206(174)230(214(182)150-166,139-91-59-43-27-11)140-92-60-44-28-12)189(157-197(198)220(235-222)238-218)165-117-125-181-173-101-69-77-109-205(173)229(213(181)149-165,137-89-57-41-25-9)138-90-58-42-26-10/h65-80,97-128,145-160H,17-64,81-96,129-144H2,1-16H3,(H2,233,234,235,236,237,238,239,240)
InChIKeyLOFQEQYFEMIDMX-UHFFFAOYSA-N
MW3174.80 g/mol
LogP69.86
Rot. Bonds88

About 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene (PubChem CID 177455473) has the molecular formula C232H274N8 and a molecular weight of 3174.80 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
PubChem CID177455473
Molecular FormulaC232H274N8
Molecular Weight3174.80 g/mol
Exact Mass3172.17
IUPAC Name6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc4c(cc3-c3ccc5c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-5)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)c(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)cc63)-c3cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)c(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc3-5)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)c(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc43)cc21
InChIInChI=1S/C232H274N8/c1-17-33-49-81-129-225(130-82-50-34-18-2)201-105-73-65-97-169(201)177-121-113-161(145-209(177)225)185-153-193-194(154-186(185)162-114-122-178-170-98-66-74-106-202(170)226(210(178)146-162,131-83-51-35-19-3)132-84-52-36-20-4)218-233-217(193)237-219-195-155-187(163-115-123-179-171-99-67-75-107-203(171)227(211(179)147-163,133-85-53-37-21-5)134-86-54-38-22-6)188(164-116-124-180-172-100-68-76-108-204(172)228(212(180)148-164,135-87-55-39-23-7)136-88-56-40-24-8)156-196(195)221(234-219)239-223-199-159-191(167-119-127-183-175-103-71-79-111-207(175)231(215(183)151-167,141-93-61-45-29-13)142-94-62-46-30-14)192(168-120-128-184-176-104-72-80-112-208(176)232(216(184)152-168,143-95-63-47-31-15)144-96-64-48-32-16)160-200(199)224(236-223)240-222-198-158-190(166-118-126-182-174-102-70-78-110-206(174)230(214(182)150-166,139-91-59-43-27-11)140-92-60-44-28-12)189(157-197(198)220(235-222)238-218)165-117-125-181-173-101-69-77-109-205(173)229(213(181)149-165,137-89-57-41-25-9)138-90-58-42-26-10/h65-80,97-128,145-160H,17-64,81-96,129-144H2,1-16H3,(H2,233,234,235,236,237,238,239,240)
InChIKeyLOFQEQYFEMIDMX-UHFFFAOYSA-N
XLogP69.86
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds88
Heavy Atoms240
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003174.80
LogP ≤ 569.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene (CID 177455473) is 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc4c(cc3-c3ccc5c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-5)-c3nc-4nc4[nH]c(nc5nc(nc6[nH]c(n3)c3cc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)c(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)cc63)-c3cc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)c(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc3-5)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)c(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc43)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is LOFQEQYFEMIDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C232H274N8/c1-17-33-49-81-129-225(130-82-50-34-18-2)201-105-73-65-97-169(201)177-121-113-161(145-209(177)225)185-153-193-194(154-186(185)162-114-122-178-170-98-66-74-106-202(170)226(210(178)146-162,131-83-51-35-19-3)132-84-52-36-20-4)218-233-217(193)237-219-195-155-187(163-115-123-179-171-99-67-75-107-203(171)227(211(179)147-163,133-85-53-37-21-5)134-86-54-38-22-6)188(164-116-124-180-172-100-68-76-108-204(172)228(212(180)148-164,135-87-55-39-23-7)136-88-56-40-24-8)156-196(195)221(234-219)239-223-199-159-191(167-119-127-183-175-103-71-79-111-207(175)231(215(183)151-167,141-93-61-45-29-13)142-94-62-46-30-14)192(168-120-128-184-176-104-72-80-112-208(176)232(216(184)152-168,143-95-63-47-31-15)144-96-64-48-32-16)160-200(199)224(236-223)240-222-198-158-190(166-118-126-182-174-102-70-78-110-206(174)230(214(182)150-166,139-91-59-43-27-11)140-92-60-44-28-12)189(157-197(198)220(235-222)238-218)165-117-125-181-173-101-69-77-109-205(173)229(213(181)149-165,137-89-57-41-25-9)138-90-58-42-26-10/h65-80,97-128,145-160H,17-64,81-96,129-144H2,1-16H3,(H2,233,234,235,236,237,238,239,240).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?
6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 3174.80 g/mol, XLogP of 69.86, 88 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(9,9-dihexylfluoren-2-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 177455473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).