12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C59H37N5 — CID 155788718

About 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 155788718) has the molecular formula C59H37N5 and a molecular weight of 821.01 g/mol. Its IUPAC name is 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 155788718
• Molecular Formula: C59H37N5
• Molecular Weight: 821.01 g/mol
• Exact Mass: 820.34
• IUPAC Name: 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4cccc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)c4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C59H37N5/c1-3-16-38(17-4-1)40-22-11-23-43(34-40)57-60-58(62-59(61-57)49-30-15-33-53-56(49)48-28-9-10-31-51(48)63(53)45-25-5-2-6-26-45)44-24-12-27-46(35-44)64-52-32-14-21-39-20-13-29-47(55(39)52)50-36-41-18-7-8-19-42(41)37-54(50)64/h1-37H/i1D,3D,4D,16D,17D
• InChIKey: UVYKJVOAYOLWOY-DQWZHVRJSA-N
• XLogP: 15.39
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.01
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 155788718) is 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4cccc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)c4)nc(-c4cccc5c4c4ccccc4n5-c4ccccc4)n3)c2)c([2H])c1[2H].

What is the InChIKey of 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is UVYKJVOAYOLWOY-DQWZHVRJSA-N. The full InChI is InChI=1S/C59H37N5/c1-3-16-38(17-4-1)40-22-11-23-43(34-40)57-60-58(62-59(61-57)49-30-15-33-53-56(49)48-28-9-10-31-51(48)63(53)45-25-5-2-6-26-45)44-24-12-27-46(35-44)64-52-32-14-21-39-20-13-29-47(55(39)52)50-36-41-18-7-8-19-42(41)37-54(50)64/h1-37H/i1D,3D,4D,16D,17D.

What are the key properties of 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 821.01 g/mol, XLogP of 15.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 155788718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).