11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C63H70N2O4 — CID 162702960

IUPAC11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(C)ccc5-6)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)NC5=O
InChIInChI=1S/C63H70N2O4/c1-6-9-12-15-18-21-32-63(33-22-19-16-13-10-7-2)51-35-39(4)24-26-42(51)43-27-25-41(37-52(43)63)48-38-49-55-46(59(66)64-60(49)67)30-28-44-53-40(5)36-50-56-47(31-29-45(57(53)56)54(48)58(44)55)61(68)65(62(50)69)34-23-20-17-14-11-8-3/h24-31,35-38H,6-23,32-34H2,1-5H3,(H,64,66,67)
InChIKeyGEMFDKUIFZIBOC-UHFFFAOYSA-N
MW919.26 g/mol
LogP16.63
Rot. Bonds22

About 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 162702960) has the molecular formula C63H70N2O4 and a molecular weight of 919.26 g/mol. Its IUPAC name is 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID162702960
Molecular FormulaC63H70N2O4
Molecular Weight919.26 g/mol
Exact Mass918.53
IUPAC Name11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(C)ccc5-6)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)NC5=O
InChIInChI=1S/C63H70N2O4/c1-6-9-12-15-18-21-32-63(33-22-19-16-13-10-7-2)51-35-39(4)24-26-42(51)43-27-25-41(37-52(43)63)48-38-49-55-46(59(66)64-60(49)67)30-28-44-53-40(5)36-50-56-47(31-29-45(57(53)56)54(48)58(44)55)61(68)65(62(50)69)34-23-20-17-14-11-8-3/h24-31,35-38H,6-23,32-34H2,1-5H3,(H,64,66,67)
InChIKeyGEMFDKUIFZIBOC-UHFFFAOYSA-N
XLogP16.63
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.26
LogP ≤ 516.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
7,18-didodecyl-11,22-bis(6-methoxynaphthalen-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 101476385
4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile
CID 101498126
(11,22-dimethyl-18-octyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl) prop-2-enoate
CID 140789743
methane;2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)-9-octylcarbazole
CID 158208152
11,22-dibromo-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 56642040
7-[(3-ethyloxetan-3-yl)methoxy]-11,22-dimethyl-18-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 140789733
CID 173488082
CID 173488082
7-butyl-18-ethyl-22-fluoro-11-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 118055377
11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 71814362
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-dihexyl-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 12662880

Frequently Asked Questions

What is the IUPAC name of 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 162702960) is 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(C)ccc5-6)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)NC5=O.
What is the InChIKey of 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is GEMFDKUIFZIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70N2O4/c1-6-9-12-15-18-21-32-63(33-22-19-16-13-10-7-2)51-35-39(4)24-26-42(51)43-27-25-41(37-52(43)63)48-38-49-55-46(59(66)64-60(49)67)30-28-44-53-40(5)36-50-56-47(31-29-45(57(53)56)54(48)58(44)55)61(68)65(62(50)69)34-23-20-17-14-11-8-3/h24-31,35-38H,6-23,32-34H2,1-5H3,(H,64,66,67).
What are the key properties of 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 919.26 g/mol, XLogP of 16.63, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-22-(7-methyl-9,9-dioctylfluoren-2-yl)-7-octyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 162702960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).