20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene

C45H26N4O — CID 140939560

About 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene

20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene (PubChem CID 140939560) has the molecular formula C45H26N4O and a molecular weight of 638.73 g/mol. Its IUPAC name is 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene
• PubChem CID: 140939560
• Molecular Formula: C45H26N4O
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.21
• IUPAC Name: 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7oc8c(c7c6)c6ccccc6c6nc7ccccc7n68)c5)nc4c3n2)cc1
• InChI: InChI=1S/C45H26N4O/c1-2-9-27(10-3-1)36-22-19-28-17-18-29-20-23-37(47-43(29)42(28)46-36)32-12-8-11-30(25-32)31-21-24-40-35(26-31)41-33-13-4-5-14-34(33)44-48-38-15-6-7-16-39(38)49(44)45(41)50-40/h1-26H
• InChIKey: MHGBRHWVBKMXKK-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 56.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The IUPAC name of 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene (CID 140939560) is 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene.

What is the SMILES notation for 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The canonical SMILES for 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7oc8c(c7c6)c6ccccc6c6nc7ccccc7n68)c5)nc4c3n2)cc1.

What is the InChIKey of 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The InChIKey is MHGBRHWVBKMXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O/c1-2-9-27(10-3-1)36-22-19-28-17-18-29-20-23-37(47-43(29)42(28)46-36)32-12-8-11-30(25-32)31-21-24-40-35(26-31)41-33-13-4-5-14-34(33)44-48-38-15-6-7-16-39(38)49(44)45(41)50-40/h1-26H.

What are the key properties of 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene has a molecular weight of 638.73 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 140939560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).