bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)

C67H49N5O4 — CID 139145378

IUPACbis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)
SMILESO=C1NC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.O=C1NC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C26H17NO2.3C5H5N/c2*28-25-23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24(23)26(29)27-25)20-12-16-8-4-3-7-15(16)11-19(20)21;3*1-2-4-6-5-3-1/h2*1-12,21-24H,(H,27,28,29);3*1-5H/t2*21?,22?,23-,24+;;;
InChIKeyNXQSBLAJERVLDX-YGFYZUMQSA-N
MW988.16 g/mol
LogP12.19
Rot. Bonds

About bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)

bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine) (PubChem CID 139145378) has the molecular formula C67H49N5O4 and a molecular weight of 988.16 g/mol. Its IUPAC name is bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine).

Molecular Properties

Compound Namebis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)
PubChem CID139145378
Molecular FormulaC67H49N5O4
Molecular Weight988.16 g/mol
Exact Mass987.38
IUPAC Namebis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)
SMILESO=C1NC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.O=C1NC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C26H17NO2.3C5H5N/c2*28-25-23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24(23)26(29)27-25)20-12-16-8-4-3-7-15(16)11-19(20)21;3*1-2-4-6-5-3-1/h2*1-12,21-24H,(H,27,28,29);3*1-5H/t2*21?,22?,23-,24+;;;
InChIKeyNXQSBLAJERVLDX-YGFYZUMQSA-N
XLogP12.19
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.16
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine) with MolForge

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Related Compounds

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CID 58291612
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Frequently Asked Questions

What is the IUPAC name of bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)?
The IUPAC name of bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine) (CID 139145378) is bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine).
What is the SMILES notation for bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)?
The canonical SMILES for bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine) is O=C1NC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.O=C1NC(=O)[C@H]2C3c4cc5ccccc5cc4C(c4cc5ccccc5cc43)[C@@H]12.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)?
The InChIKey is NXQSBLAJERVLDX-YGFYZUMQSA-N. The full InChI is InChI=1S/2C26H17NO2.3C5H5N/c2*28-25-23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24(23)26(29)27-25)20-12-16-8-4-3-7-15(16)11-19(20)21;3*1-2-4-6-5-3-1/h2*1-12,21-24H,(H,27,28,29);3*1-5H/t2*21?,22?,23-,24+;;;.
What are the key properties of bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine)?
bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine) has a molecular weight of 988.16 g/mol, XLogP of 12.19, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((23S,27R)-25-azaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione);tris(pyridine) is sourced from PubChem (CID 139145378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).