7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile

C62H64N4O4 — CID 118879603

IUPAC7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
SMILESCCCCCCCCCCCCc1ccc(N2C(=O)c3ccc4c5c(C#N)cc6c7c(cc(C#N)c(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCCCCCCCCCC)cc2)C6=O)cc1
InChIInChI=1S/C62H64N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-45(30-26-41)65-59(67)49-35-33-47-53-43(39-63)37-51-57-52(38-44(40-64)54(58(53)57)48-34-36-50(60(65)68)56(49)55(47)48)62(70)66(61(51)69)46-31-27-42(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-38H,3-24H2,1-2H3
InChIKeyKBTGNWXCDXBTMY-UHFFFAOYSA-N
MW929.22 g/mol
LogP16.01
Rot. Bonds24

About 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile

7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile (PubChem CID 118879603) has the molecular formula C62H64N4O4 and a molecular weight of 929.22 g/mol. Its IUPAC name is 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile.

Molecular Properties

Compound Name7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
PubChem CID118879603
Molecular FormulaC62H64N4O4
Molecular Weight929.22 g/mol
Exact Mass928.49
IUPAC Name7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
SMILESCCCCCCCCCCCCc1ccc(N2C(=O)c3ccc4c5c(C#N)cc6c7c(cc(C#N)c(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCCCCCCCCCC)cc2)C6=O)cc1
InChIInChI=1S/C62H64N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-45(30-26-41)65-59(67)49-35-33-47-53-43(39-63)37-51-57-52(38-44(40-64)54(58(53)57)48-34-36-50(60(65)68)56(49)55(47)48)62(70)66(61(51)69)46-31-27-42(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-38H,3-24H2,1-2H3
InChIKeyKBTGNWXCDXBTMY-UHFFFAOYSA-N
XLogP16.01
TPSA122.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.22
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile with MolForge

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Related Compounds

18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
CID 59760194
11,22-dibromo-7,18-bis(4-hexylphenyl)-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 118879624
7,18-bis(4-benzylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
CID 118879619
7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-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 11297662
5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
22-bromo-7,18-dioctyl-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-decaene-11-carbonitrile
CID 87492121
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
CID 101031398
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
18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
CID 59760193
22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-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-11-carbonitrile
CID 58183724
6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-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-11,26-dicarbonitrile
CID 146653646

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile?
The IUPAC name of 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile (CID 118879603) is 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile.
What is the SMILES notation for 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile?
The canonical SMILES for 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile is CCCCCCCCCCCCc1ccc(N2C(=O)c3ccc4c5c(C#N)cc6c7c(cc(C#N)c(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCCCCCCCCCC)cc2)C6=O)cc1.
What is the InChIKey of 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile?
The InChIKey is KBTGNWXCDXBTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N4O4/c1-3-5-7-9-11-13-15-17-19-21-23-41-25-29-45(30-26-41)65-59(67)49-35-33-47-53-43(39-63)37-51-57-52(38-44(40-64)54(58(53)57)48-34-36-50(60(65)68)56(49)55(47)48)62(70)66(61(51)69)46-31-27-42(28-32-46)24-22-20-18-16-14-12-10-8-6-4-2/h25-38H,3-24H2,1-2H3.
What are the key properties of 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile?
7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile has a molecular weight of 929.22 g/mol, XLogP of 16.01, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(4-dodecylphenyl)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile is sourced from PubChem (CID 118879603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).