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

C52H28N4O4 — CID 118879619

IUPAC7,18-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
SMILESN#Cc1cc2c3c(cc(C#N)c4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(Cc3ccccc3)cc1)C6=O)C(=O)N(c1ccc(Cc3ccccc3)cc1)C2=O
InChIInChI=1S/C52H28N4O4/c53-27-33-25-41-47-42(52(60)56(51(41)59)36-17-13-32(14-18-36)24-30-9-5-2-6-10-30)26-34(28-54)44-38-20-22-40-46-39(21-19-37(45(38)46)43(33)48(44)47)49(57)55(50(40)58)35-15-11-31(12-16-35)23-29-7-3-1-4-8-29/h1-22,25-26H,23-24H2
InChIKeySQDIXDYBNYJUMQ-UHFFFAOYSA-N
MW772.82 g/mol
LogP10.26
Rot. Bonds6

About 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

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 (PubChem CID 118879619) has the molecular formula C52H28N4O4 and a molecular weight of 772.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18-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
PubChem CID118879619
Molecular FormulaC52H28N4O4
Molecular Weight772.82 g/mol
Exact Mass772.21
IUPAC Name7,18-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
SMILESN#Cc1cc2c3c(cc(C#N)c4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(Cc3ccccc3)cc1)C6=O)C(=O)N(c1ccc(Cc3ccccc3)cc1)C2=O
InChIInChI=1S/C52H28N4O4/c53-27-33-25-41-47-42(52(60)56(51(41)59)36-17-13-32(14-18-36)24-30-9-5-2-6-10-30)26-34(28-54)44-38-20-22-40-46-39(21-19-37(45(38)46)43(33)48(44)47)49(57)55(50(40)58)35-15-11-31(12-16-35)23-29-7-3-1-4-8-29/h1-22,25-26H,23-24H2
InChIKeySQDIXDYBNYJUMQ-UHFFFAOYSA-N
XLogP10.26
TPSA122.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c3c(cc(C#N)c4c5ccc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(Cc3ccccc3)cc1)C6=O)C(=O)N(c1ccc(Cc3ccccc3)cc1)C2=O.
What is the InChIKey of 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?
The InChIKey is SQDIXDYBNYJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N4O4/c53-27-33-25-41-47-42(52(60)56(51(41)59)36-17-13-32(14-18-36)24-30-9-5-2-6-10-30)26-34(28-54)44-38-20-22-40-46-39(21-19-37(45(38)46)43(33)48(44)47)49(57)55(50(40)58)35-15-11-31(12-16-35)23-29-7-3-1-4-8-29/h1-22,25-26H,23-24H2.
What are the key properties of 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?
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 has a molecular weight of 772.82 g/mol, XLogP of 10.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118879619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).