20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

C37H23N3 — CID 90432111

About 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (PubChem CID 90432111) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
• PubChem CID: 90432111
• Molecular Formula: C37H23N3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3c3cc4ccccc4n35)n2)cc1
• InChI: InChI=1S/C37H23N3/c1-2-11-24(12-3-1)31-17-10-20-37(38-31)40-33-19-9-7-16-28(33)30-23-35-29(22-36(30)40)26-14-5-6-15-27(26)34-21-25-13-4-8-18-32(25)39(34)35/h1-23H
• InChIKey: KTWBXDHSNSOSCU-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?

The IUPAC name of 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (CID 90432111) is 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.

What is the SMILES notation for 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?

The canonical SMILES for 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3c3cc4ccccc4n35)n2)cc1.

What is the InChIKey of 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?

The InChIKey is KTWBXDHSNSOSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-2-11-24(12-3-1)31-17-10-20-37(38-31)40-33-19-9-7-16-28(33)30-23-35-29(22-36(30)40)26-14-5-6-15-27(26)34-21-25-13-4-8-18-32(25)39(34)35/h1-23H.

What are the key properties of 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?

20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene has a molecular weight of 509.61 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 90432111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).