7,18-dipyridin-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-6,8,17,19-tetrone

C68H32N8O8 — CID 139067375

IUPAC7,18-dipyridin-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-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccn1)c64)C(=O)N(c1ccccn1)C5=O.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccn1)c64)C(=O)N(c1ccccn1)C5=O
InChIInChI=1S/2C34H16N4O4/c2*39-31-21-11-7-17-19-9-13-23-30-24(34(42)38(33(23)41)26-6-2-4-16-36-26)14-10-20(28(19)30)18-8-12-22(29(21)27(17)18)32(40)37(31)25-5-1-3-15-35-25/h2*1-16H
InChIKeyKCUYTJDHWDEDCO-UHFFFAOYSA-N
MW1089.05 g/mol
LogP12.26
Rot. Bonds4

About 7,18-dipyridin-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-6,8,17,19-tetrone

7,18-dipyridin-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-6,8,17,19-tetrone (PubChem CID 139067375) has the molecular formula C68H32N8O8 and a molecular weight of 1089.05 g/mol. Its IUPAC name is 7,18-dipyridin-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-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-dipyridin-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-6,8,17,19-tetrone
PubChem CID139067375
Molecular FormulaC68H32N8O8
Molecular Weight1089.05 g/mol
Exact Mass1088.23
IUPAC Name7,18-dipyridin-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-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccn1)c64)C(=O)N(c1ccccn1)C5=O.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccn1)c64)C(=O)N(c1ccccn1)C5=O
InChIInChI=1S/2C34H16N4O4/c2*39-31-21-11-7-17-19-9-13-23-30-24(34(42)38(33(23)41)26-6-2-4-16-36-26)14-10-20(28(19)30)18-8-12-22(29(21)27(17)18)32(40)37(31)25-5-1-3-15-35-25/h2*1-16H
InChIKeyKCUYTJDHWDEDCO-UHFFFAOYSA-N
XLogP12.26
TPSA201.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.05
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-dipyridin-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-6,8,17,19-tetrone with MolForge

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Related Compounds

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CID 22696549
4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
CID 71113731
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CID 71114107
7,18-dipyridin-4-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
CID 56845802
7,18-bis(2-hydroxyphenyl)-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 153390185
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
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CID 144569853
6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 177498733
7,18-bis(4-phenoxyphenyl)-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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CID 101335378
3-pyridin-2-yl-1,3-oxazolidine-2,4-dione
CID 130058085
7,18-bis(2,6-dimethylphenyl)-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;ethane
CID 153390184

Frequently Asked Questions

What is the IUPAC name of 7,18-dipyridin-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-6,8,17,19-tetrone?
The IUPAC name of 7,18-dipyridin-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-6,8,17,19-tetrone (CID 139067375) is 7,18-dipyridin-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-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-dipyridin-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-6,8,17,19-tetrone?
The canonical SMILES for 7,18-dipyridin-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-6,8,17,19-tetrone is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccn1)c64)C(=O)N(c1ccccn1)C5=O.O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1ccccn1)c64)C(=O)N(c1ccccn1)C5=O.
What is the InChIKey of 7,18-dipyridin-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-6,8,17,19-tetrone?
The InChIKey is KCUYTJDHWDEDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H16N4O4/c2*39-31-21-11-7-17-19-9-13-23-30-24(34(42)38(33(23)41)26-6-2-4-16-36-26)14-10-20(28(19)30)18-8-12-22(29(21)27(17)18)32(40)37(31)25-5-1-3-15-35-25/h2*1-16H.
What are the key properties of 7,18-dipyridin-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-6,8,17,19-tetrone?
7,18-dipyridin-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-6,8,17,19-tetrone has a molecular weight of 1089.05 g/mol, XLogP of 12.26, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dipyridin-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-6,8,17,19-tetrone is sourced from PubChem (CID 139067375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).