16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

C120H126N2O5 — CID 157357663

IUPAC16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(/C=C/c3cc(OCC(CC)CCCC)c(/C=C/c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4cc(C(C)(C)C)ccc4C(C)(C)C)C7=O)cc3C)ccc2-c2ccc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3cc(C(C)(C)C)ccc3C(C)(C)C)C6=O)cc21
InChIInChI=1S/C120H126N2O5/c1-18-22-25-27-29-31-64-120(65-32-30-28-26-23-19-2)101-67-75(41-49-84(101)85-50-46-78(68-102(85)120)82-52-53-90-94-57-61-98-111-96(59-55-92(109(94)111)88-39-34-37-86(82)107(88)90)113(124)122(115(98)126)104-71-81(117(9,10)11)48-63-100(104)119(15,16)17)40-42-77-69-105(127-72-74(21-4)35-24-20-3)79(66-73(77)5)44-43-76-45-51-89-93-56-60-97-110-95(58-54-91(108(93)110)87-38-33-36-83(76)106(87)89)112(123)121(114(97)125)103-70-80(116(6,7)8)47-62-99(103)118(12,13)14/h33-34,36-63,66-71,74H,18-32,35,64-65,72H2,1-17H3/b42-40+,44-43+
InChIKeyRQINIGATCXHITN-WUSGMPMPSA-N
MW1676.34 g/mol
LogP33.26
Rot. Bonds28

About 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione

16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 157357663) has the molecular formula C120H126N2O5 and a molecular weight of 1676.34 g/mol. Its IUPAC name is 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

Compound Name16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
PubChem CID157357663
Molecular FormulaC120H126N2O5
Molecular Weight1676.34 g/mol
Exact Mass1674.97
IUPAC Name16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(/C=C/c3cc(OCC(CC)CCCC)c(/C=C/c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4cc(C(C)(C)C)ccc4C(C)(C)C)C7=O)cc3C)ccc2-c2ccc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3cc(C(C)(C)C)ccc3C(C)(C)C)C6=O)cc21
InChIInChI=1S/C120H126N2O5/c1-18-22-25-27-29-31-64-120(65-32-30-28-26-23-19-2)101-67-75(41-49-84(101)85-50-46-78(68-102(85)120)82-52-53-90-94-57-61-98-111-96(59-55-92(109(94)111)88-39-34-37-86(82)107(88)90)113(124)122(115(98)126)104-71-81(117(9,10)11)48-63-100(104)119(15,16)17)40-42-77-69-105(127-72-74(21-4)35-24-20-3)79(66-73(77)5)44-43-76-45-51-89-93-56-60-97-110-95(58-54-91(108(93)110)87-38-33-36-83(76)106(87)89)112(123)121(114(97)125)103-70-80(116(6,7)8)47-62-99(103)118(12,13)14/h33-34,36-63,66-71,74H,18-32,35,64-65,72H2,1-17H3/b42-40+,44-43+
InChIKeyRQINIGATCXHITN-WUSGMPMPSA-N
XLogP33.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001676.34
LogP ≤ 533.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione with MolForge

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Related Compounds

16-(2,5-ditert-butylphenyl)-5-[[2-[(E)-2-[5-(2-ethylhexoxy)-2-methyl-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9-octylfluoren-9-yl]methyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 87523700
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 89086695
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2,4-dimethylphenyl]ethenyl]phenyl]-9,9-dioctyl-7-[4-[(E)-prop-1-enyl]phenyl]fluorene;penta-1,3-diyne
CID 159440887
2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene
CID 58720454
16-(2,5-ditert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 11081772
1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 90715975
7-(2,5-ditert-butylphenyl)-18-[(4-ethenylphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58338920
5-[(E)-2-[2-(2-ethylhexoxy)-5-methoxy-4-[(E)-2-(5-pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaenyl)ethenyl]phenyl]ethenyl]pentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),2(9),3(8),4,6,10,12,14(18),15-nonaene
CID 100987707
carbanide;2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-(hydroxymethyl)-4-[(E)-2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl prop-2-enoate;oxophosphane;2-[2-[2-[2-[3-pentadecyl-4-[6,8,17,19-tetraoxo-18-[2-pentadecyl-4-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;2-[2-[2-[2-[6,8,17,19-tetraoxo-18-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate;vanadium
CID 159723463
16-(2,5-ditert-butylphenyl)-5-nitro-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 19033230

Frequently Asked Questions

What is the IUPAC name of 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The IUPAC name of 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione (CID 157357663) is 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione.
What is the SMILES notation for 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The canonical SMILES for 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is CCCCCCCCC1(CCCCCCCC)c2cc(/C=C/c3cc(OCC(CC)CCCC)c(/C=C/c4ccc5c6ccc7c8c(ccc(c9cccc4c95)c86)C(=O)N(c4cc(C(C)(C)C)ccc4C(C)(C)C)C7=O)cc3C)ccc2-c2ccc(-c3ccc4c5ccc6c7c(ccc(c8cccc3c84)c75)C(=O)N(c3cc(C(C)(C)C)ccc3C(C)(C)C)C6=O)cc21.
What is the InChIKey of 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
The InChIKey is RQINIGATCXHITN-WUSGMPMPSA-N. The full InChI is InChI=1S/C120H126N2O5/c1-18-22-25-27-29-31-64-120(65-32-30-28-26-23-19-2)101-67-75(41-49-84(101)85-50-46-78(68-102(85)120)82-52-53-90-94-57-61-98-111-96(59-55-92(109(94)111)88-39-34-37-86(82)107(88)90)113(124)122(115(98)126)104-71-81(117(9,10)11)48-63-100(104)119(15,16)17)40-42-77-69-105(127-72-74(21-4)35-24-20-3)79(66-73(77)5)44-43-76-45-51-89-93-56-60-97-110-95(58-54-91(108(93)110)87-38-33-36-83(76)106(87)89)112(123)121(114(97)125)103-70-80(116(6,7)8)47-62-99(103)118(12,13)14/h33-34,36-63,66-71,74H,18-32,35,64-65,72H2,1-17H3/b42-40+,44-43+.
What are the key properties of 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione?
16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 1676.34 g/mol, XLogP of 33.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-ditert-butylphenyl)-5-[(E)-2-[4-[(E)-2-[7-[16-(2,5-ditert-butylphenyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-9,9-dioctylfluoren-2-yl]ethenyl]-2-(2-ethylhexoxy)-5-methylphenyl]ethenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 157357663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).