8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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

C59H43N5 — CID 155205535

About 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 155205535) has the molecular formula C59H43N5 and a molecular weight of 822.03 g/mol. Its IUPAC name is 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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: 155205535
• Molecular Formula: C59H43N5
• Molecular Weight: 822.03 g/mol
• Exact Mass: 821.35
• IUPAC Name: 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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=CCCC(c2cc(-c3ccccc3)cc(N3c4ccccc4-c4c(n(-c5ccc(-c6nc(C7=CC=CCC7)nc(-c7ccccc7)n6)cc5)c5ccccc45)-c4ccccc43)c2)=C1
• InChI: InChI=1S/C59H43N5/c1-5-19-40(20-6-1)45-37-46(41-21-7-2-8-22-41)39-48(38-45)63-52-30-16-13-27-49(52)55-50-28-14-17-31-53(50)64(56(55)51-29-15-18-32-54(51)63)47-35-33-44(34-36-47)59-61-57(42-23-9-3-10-24-42)60-58(62-59)43-25-11-4-12-26-43/h1-7,9-11,13-21,23-25,27-39H,8,12,22,26H2
• InChIKey: OEBUVKMXNMPPGR-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.03
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 155205535) is 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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=CCCC(c2cc(-c3ccccc3)cc(N3c4ccccc4-c4c(n(-c5ccc(-c6nc(C7=CC=CCC7)nc(-c7ccccc7)n6)cc5)c5ccccc45)-c4ccccc43)c2)=C1.

What is the InChIKey of 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 OEBUVKMXNMPPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N5/c1-5-19-40(20-6-1)45-37-46(41-21-7-2-8-22-41)39-48(38-45)63-52-30-16-13-27-49(52)55-50-28-14-17-31-53(50)64(56(55)51-29-15-18-32-54(51)63)47-35-33-44(34-36-47)59-61-57(42-23-9-3-10-24-42)60-58(62-59)43-25-11-4-12-26-43/h1-7,9-11,13-21,23-25,27-39H,8,12,22,26H2.

What are the key properties of 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 822.03 g/mol, XLogP of 15.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 155205535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).