21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene

C52H32N4O — CID 167137769

About 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene

21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene (PubChem CID 167137769) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene.

Molecular Properties

• Compound Name: 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
• PubChem CID: 167137769
• Molecular Formula: C52H32N4O
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.26
• IUPAC Name: 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
• SMILES: C1=Cc2cc(-n3c4ccccc4c4c5cccc6c5c(cc43)Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3-6)c3cccnc3c2NC1
• InChI: InChI=1S/C52H32N4O/c1-2-12-34(13-3-1)55-42-19-6-4-14-35(42)41-27-31(22-24-44(41)55)32-21-23-36-37-16-8-17-40-49-38-15-5-7-20-43(38)56(46(49)30-48(50(37)40)57-47(36)29-32)45-28-33-11-9-25-53-51(33)52-39(45)18-10-26-54-52/h1-24,26-30,53H,25H2
• InChIKey: WKKLDEDXQYZEMT-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 44.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

The IUPAC name of 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene (CID 167137769) is 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene.

What is the SMILES notation for 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

The canonical SMILES for 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene is C1=Cc2cc(-n3c4ccccc4c4c5cccc6c5c(cc43)Oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3-6)c3cccnc3c2NC1.

What is the InChIKey of 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

The InChIKey is WKKLDEDXQYZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c1-2-12-34(13-3-1)55-42-19-6-4-14-35(42)41-27-31(22-24-44(41)55)32-21-23-36-37-16-8-17-40-49-38-15-5-7-20-43(38)56(46(49)30-48(50(37)40)57-47(36)29-32)45-28-33-11-9-25-53-51(33)52-39(45)18-10-26-54-52/h1-24,26-30,53H,25H2.

What are the key properties of 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene?

21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene has a molecular weight of 728.86 g/mol, XLogP of 13.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene is sourced from PubChem (CID 167137769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).