8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C50H36N4 — CID 129305403

About 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129305403) has the molecular formula C50H36N4 and a molecular weight of 692.87 g/mol. Its IUPAC name is 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 129305403
• Molecular Formula: C50H36N4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.29
• IUPAC Name: 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: C1=CC2=C(NC1)C1NC(N3c4ccccc4-c4c(n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccccc45)-c4ccccc43)=CC=C1C=C2
• InChI: InChI=1S/C50H36N4/c1-3-14-33(15-4-1)37-30-38(34-16-5-2-6-17-34)32-39(31-37)53-43-22-10-7-19-40(43)47-41-20-8-11-23-44(41)54(45-24-12-9-21-42(45)50(47)53)46-28-27-36-26-25-35-18-13-29-51-48(35)49(36)52-46/h1-28,30-32,49,51-52H,29H2
• InChIKey: JGQSMDRMAKVZTO-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 32.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129305403) is 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is C1=CC2=C(NC1)C1NC(N3c4ccccc4-c4c(n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccccc45)-c4ccccc43)=CC=C1C=C2.

What is the InChIKey of 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is JGQSMDRMAKVZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4/c1-3-14-33(15-4-1)37-30-38(34-16-5-2-6-17-34)32-39(31-37)53-43-22-10-7-19-40(43)47-41-20-8-11-23-44(41)54(45-24-12-9-21-42(45)50(47)53)46-28-27-36-26-25-35-18-13-29-51-48(35)49(36)52-46/h1-28,30-32,49,51-52H,29H2.

What are the key properties of 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 692.87 g/mol, XLogP of 11.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,9,10,10b-tetrahydro-1,10-phenanthrolin-2-yl)-22-(3,5-diphenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129305403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).