7,18-bis(4-butyl-2,6-diphenylphenyl)-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

C272H200N8O16 — CID 139089394

IUPAC7,18-bis(4-butyl-2,6-diphenylphenyl)-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
SMILESCCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1
InChIInChI=1S/4C68H50N2O4/c4*1-3-5-19-41-37-55(43-21-11-7-12-22-43)63(56(38-41)44-23-13-8-14-24-44)69-65(71)51-33-29-47-49-31-35-53-62-54(36-32-50(60(49)62)48-30-34-52(66(69)72)61(51)59(47)48)68(74)70(67(53)73)64-57(45-25-15-9-16-26-45)39-42(20-6-4-2)40-58(64)46-27-17-10-18-28-46/h4*7-18,21-40H,3-6,19-20H2,1-2H3
InChIKeyXXAJGXSJYZEUAZ-UHFFFAOYSA-N
MW3836.63 g/mol
LogP66.77
Rot. Bonds48

About 7,18-bis(4-butyl-2,6-diphenylphenyl)-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

7,18-bis(4-butyl-2,6-diphenylphenyl)-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 (PubChem CID 139089394) has the molecular formula C272H200N8O16 and a molecular weight of 3836.63 g/mol. Its IUPAC name is 7,18-bis(4-butyl-2,6-diphenylphenyl)-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.

Molecular Properties

Compound Name7,18-bis(4-butyl-2,6-diphenylphenyl)-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
PubChem CID139089394
Molecular FormulaC272H200N8O16
Molecular Weight3836.63 g/mol
Exact Mass3833.51
IUPAC Name7,18-bis(4-butyl-2,6-diphenylphenyl)-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
SMILESCCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1
InChIInChI=1S/4C68H50N2O4/c4*1-3-5-19-41-37-55(43-21-11-7-12-22-43)63(56(38-41)44-23-13-8-14-24-44)69-65(71)51-33-29-47-49-31-35-53-62-54(36-32-50(60(49)62)48-30-34-52(66(69)72)61(51)59(47)48)68(74)70(67(53)73)64-57(45-25-15-9-16-26-45)39-42(20-6-4-2)40-58(64)46-27-17-10-18-28-46/h4*7-18,21-40H,3-6,19-20H2,1-2H3
InChIKeyXXAJGXSJYZEUAZ-UHFFFAOYSA-N
XLogP66.77
TPSA299.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003836.63
LogP ≤ 566.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 7,18-bis(4-butyl-2,6-diphenylphenyl)-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 with MolForge

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Related Compounds

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CID 153390184
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CID 139206036
7,18-bis(5,11-dioctylindolo[3,2-b]carbazol-12-yl)-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
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7,18-bis(2-ethylhexyl)-11,22-diphenyl-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
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11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
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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
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13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59809407
23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione
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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-butyl-2,6-diphenylphenyl)-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?
The IUPAC name of 7,18-bis(4-butyl-2,6-diphenylphenyl)-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 139089394) is 7,18-bis(4-butyl-2,6-diphenylphenyl)-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.
What is the SMILES notation for 7,18-bis(4-butyl-2,6-diphenylphenyl)-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?
The canonical SMILES for 7,18-bis(4-butyl-2,6-diphenylphenyl)-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 is CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.CCCCc1cc(-c2ccccc2)c(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2c(-c3ccccc3)cc(CCCC)cc2-c2ccccc2)C6=O)c(-c2ccccc2)c1.
What is the InChIKey of 7,18-bis(4-butyl-2,6-diphenylphenyl)-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?
The InChIKey is XXAJGXSJYZEUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C68H50N2O4/c4*1-3-5-19-41-37-55(43-21-11-7-12-22-43)63(56(38-41)44-23-13-8-14-24-44)69-65(71)51-33-29-47-49-31-35-53-62-54(36-32-50(60(49)62)48-30-34-52(66(69)72)61(51)59(47)48)68(74)70(67(53)73)64-57(45-25-15-9-16-26-45)39-42(20-6-4-2)40-58(64)46-27-17-10-18-28-46/h4*7-18,21-40H,3-6,19-20H2,1-2H3.
What are the key properties of 7,18-bis(4-butyl-2,6-diphenylphenyl)-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?
7,18-bis(4-butyl-2,6-diphenylphenyl)-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 has a molecular weight of 3836.63 g/mol, XLogP of 66.77, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(4-butyl-2,6-diphenylphenyl)-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 is sourced from PubChem (CID 139089394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).