12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C47H32N4 — CID 163868967

About 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163868967) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163868967
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: C1=C(c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)CCC(n2c3ccc4ccccc4c3c3c4ccccc4ccc32)=C1
• InChI: InChI=1S/C47H32N4/c1-3-11-31(12-4-1)32-19-21-36(22-20-32)46-48-45(35-15-5-2-6-16-35)49-47(50-46)37-23-27-38(28-24-37)51-41-29-25-33-13-7-9-17-39(33)43(41)44-40-18-10-8-14-34(40)26-30-42(44)51/h1-23,25-27,29-30H,24,28H2
• InChIKey: PJCRAEOVGCUODG-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163868967) is 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C1=C(c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)CCC(n2c3ccc4ccccc4c3c3c4ccccc4ccc32)=C1.

What is the InChIKey of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is PJCRAEOVGCUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-3-11-31(12-4-1)32-19-21-36(22-20-32)46-48-45(35-15-5-2-6-16-35)49-47(50-46)37-23-27-38(28-24-37)51-41-29-25-33-13-7-9-17-39(33)43(41)44-40-18-10-8-14-34(40)26-30-42(44)51/h1-23,25-27,29-30H,24,28H2.

What are the key properties of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 652.80 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163868967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).