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

C79H87NO3 — CID 87523700

IUPAC16-(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
SMILESC/C=C/c1cc(C)c(/C=C/c2ccc3c(c2)C(CCCCCCCC)(Cc2ccc4c5ccc6c7c(ccc(c8cccc2c84)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)c2cc(C)ccc2-3)cc1OCC(CC)CCCC
InChIInChI=1S/C79H87NO3/c1-13-17-19-20-21-22-42-79(68-43-50(5)28-34-59(68)60-35-30-53(45-69(60)79)29-31-54-46-71(55(24-15-3)44-51(54)6)83-49-52(16-4)25-18-14-2)48-56-32-36-62-64-38-40-66-74-65(39-37-63(73(64)74)61-27-23-26-58(56)72(61)62)75(81)80(76(66)82)70-47-57(77(7,8)9)33-41-67(70)78(10,11)12/h15,23-24,26-41,43-47,52H,13-14,16-22,25,42,48-49H2,1-12H3/b24-15+,31-29+
InChIKeyOMPLCFJLYJHIHT-NOFQSETPSA-N
MW1098.57 g/mol
LogP21.81
Rot. Bonds20

About 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

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 (PubChem CID 87523700) has the molecular formula C79H87NO3 and a molecular weight of 1098.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-(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
PubChem CID87523700
Molecular FormulaC79H87NO3
Molecular Weight1098.57 g/mol
Exact Mass1097.67
IUPAC Name16-(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
SMILESC/C=C/c1cc(C)c(/C=C/c2ccc3c(c2)C(CCCCCCCC)(Cc2ccc4c5ccc6c7c(ccc(c8cccc2c84)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)c2cc(C)ccc2-3)cc1OCC(CC)CCCC
InChIInChI=1S/C79H87NO3/c1-13-17-19-20-21-22-42-79(68-43-50(5)28-34-59(68)60-35-30-53(45-69(60)79)29-31-54-46-71(55(24-15-3)44-51(54)6)83-49-52(16-4)25-18-14-2)48-56-32-36-62-64-38-40-66-74-65(39-37-63(73(64)74)61-27-23-26-58(56)72(61)62)75(81)80(76(66)82)70-47-57(77(7,8)9)33-41-67(70)78(10,11)12/h15,23-24,26-41,43-47,52H,13-14,16-22,25,42,48-49H2,1-12H3/b24-15+,31-29+
InChIKeyOMPLCFJLYJHIHT-NOFQSETPSA-N
XLogP21.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.57
LogP ≤ 521.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[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 with MolForge

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Related Compounds

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
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 89086695
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)-2,4-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
2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
CID 59348469
2-[4-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]-9,9-dioctylfluorene
CID 162420614
7-[2,5-bis(2-methylpropyl)phenyl]-18-(2,5-ditert-butylphenyl)-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 58722478
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
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
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
[4-(2-ethylhexoxy)-2-methyl-5-[(E)-prop-1-enyl]phenyl]methanol
CID 58421247

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/c1cc(C)c(/C=C/c2ccc3c(c2)C(CCCCCCCC)(Cc2ccc4c5ccc6c7c(ccc(c8cccc2c84)c75)C(=O)N(c2cc(C(C)(C)C)ccc2C(C)(C)C)C6=O)c2cc(C)ccc2-3)cc1OCC(CC)CCCC.
What is the InChIKey of 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?
The InChIKey is OMPLCFJLYJHIHT-NOFQSETPSA-N. The full InChI is InChI=1S/C79H87NO3/c1-13-17-19-20-21-22-42-79(68-43-50(5)28-34-59(68)60-35-30-53(45-69(60)79)29-31-54-46-71(55(24-15-3)44-51(54)6)83-49-52(16-4)25-18-14-2)48-56-32-36-62-64-38-40-66-74-65(39-37-63(73(64)74)61-27-23-26-58(56)72(61)62)75(81)80(76(66)82)70-47-57(77(7,8)9)33-41-67(70)78(10,11)12/h15,23-24,26-41,43-47,52H,13-14,16-22,25,42,48-49H2,1-12H3/b24-15+,31-29+.
What are the key properties of 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?
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 has a molecular weight of 1098.57 g/mol, XLogP of 21.81, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87523700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).