7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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

C52H42N2O4 — CID 122398764

IUPAC7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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
SMILESO=C1c2ccc3c4c(/C=C/c5ccccc5)cc5c6c(ccc(c7c(/C=C/c8ccccc8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C52H42N2O4/c55-49-39-28-26-38-44-34(24-22-32-15-7-2-8-16-32)30-42-46-40(50(56)54(52(42)58)36-19-11-4-12-20-36)27-25-37(48(44)46)43-33(23-21-31-13-5-1-6-14-31)29-41(45(39)47(38)43)51(57)53(49)35-17-9-3-10-18-35/h1-2,5-8,13-16,21-30,35-36H,3-4,9-12,17-20H2/b23-21+,24-22+
InChIKeyNPWIZFAJHSKGFE-MBALSZOMSA-N
MW758.92 g/mol
LogP11.94
Rot. Bonds6

About 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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

7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 122398764) has the molecular formula C52H42N2O4 and a molecular weight of 758.92 g/mol. Its IUPAC name is 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 Name7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 CID122398764
Molecular FormulaC52H42N2O4
Molecular Weight758.92 g/mol
Exact Mass758.31
IUPAC Name7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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
SMILESO=C1c2ccc3c4c(/C=C/c5ccccc5)cc5c6c(ccc(c7c(/C=C/c8ccccc8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C52H42N2O4/c55-49-39-28-26-38-44-34(24-22-32-15-7-2-8-16-32)30-42-46-40(50(56)54(52(42)58)36-19-11-4-12-20-36)27-25-37(48(44)46)43-33(23-21-31-13-5-1-6-14-31)29-41(45(39)47(38)43)51(57)53(49)35-17-9-3-10-18-35/h1-2,5-8,13-16,21-30,35-36H,3-4,9-12,17-20H2/b23-21+,24-22+
InChIKeyNPWIZFAJHSKGFE-MBALSZOMSA-N
XLogP11.94
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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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Frequently Asked Questions

What is the IUPAC name of 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 122398764) is 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 O=C1c2ccc3c4c(/C=C/c5ccccc5)cc5c6c(ccc(c7c(/C=C/c8ccccc8)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O.
What is the InChIKey of 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 NPWIZFAJHSKGFE-MBALSZOMSA-N. The full InChI is InChI=1S/C52H42N2O4/c55-49-39-28-26-38-44-34(24-22-32-15-7-2-8-16-32)30-42-46-40(50(56)54(52(42)58)36-19-11-4-12-20-36)27-25-37(48(44)46)43-33(23-21-31-13-5-1-6-14-31)29-41(45(39)47(38)43)51(57)53(49)35-17-9-3-10-18-35/h1-2,5-8,13-16,21-30,35-36H,3-4,9-12,17-20H2/b23-21+,24-22+.
What are the key properties of 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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?
7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 758.92 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dicyclohexyl-11,22-bis[(E)-2-phenylethenyl]-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 122398764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).