7,18-diphenyl-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-dione

C36H22N2O2 — CID 130287415

IUPAC7,18-diphenyl-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-dione
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccc1)c64)CN(c1ccccc1)C5
InChIInChI=1S/C36H22N2O2/c39-35-29-17-15-27-25-13-11-21-19-37(23-7-3-1-4-8-23)20-22-12-14-26(32(25)31(21)22)28-16-18-30(34(29)33(27)28)36(40)38(35)24-9-5-2-6-10-24/h1-18H,19-20H2
InChIKeyHQEMQLAZQXGNKW-UHFFFAOYSA-N
MW514.58 g/mol
LogP8.06
Rot. Bonds2

About 7,18-diphenyl-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-dione

7,18-diphenyl-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-dione (PubChem CID 130287415) has the molecular formula C36H22N2O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 7,18-diphenyl-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-dione.

Molecular Properties

Compound Name7,18-diphenyl-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-dione
PubChem CID130287415
Molecular FormulaC36H22N2O2
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name7,18-diphenyl-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-dione
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccc1)c64)CN(c1ccccc1)C5
InChIInChI=1S/C36H22N2O2/c39-35-29-17-15-27-25-13-11-21-19-37(23-7-3-1-4-8-23)20-22-12-14-26(32(25)31(21)22)28-16-18-30(34(29)33(27)28)36(40)38(35)24-9-5-2-6-10-24/h1-18H,19-20H2
InChIKeyHQEMQLAZQXGNKW-UHFFFAOYSA-N
XLogP8.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-diphenyl-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-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-diphenyl-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-dione?
The IUPAC name of 7,18-diphenyl-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-dione (CID 130287415) is 7,18-diphenyl-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-dione.
What is the SMILES notation for 7,18-diphenyl-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-dione?
The canonical SMILES for 7,18-diphenyl-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-dione is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccc1)c64)CN(c1ccccc1)C5.
What is the InChIKey of 7,18-diphenyl-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-dione?
The InChIKey is HQEMQLAZQXGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O2/c39-35-29-17-15-27-25-13-11-21-19-37(23-7-3-1-4-8-23)20-22-12-14-26(32(25)31(21)22)28-16-18-30(34(29)33(27)28)36(40)38(35)24-9-5-2-6-10-24/h1-18H,19-20H2.
What are the key properties of 7,18-diphenyl-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-dione?
7,18-diphenyl-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-dione has a molecular weight of 514.58 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-diphenyl-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-dione is sourced from PubChem (CID 130287415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).