12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C51H31N5 — CID 155788905

About 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155788905) has the molecular formula C51H31N5 and a molecular weight of 720.89 g/mol. Its IUPAC name is 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 155788905
• Molecular Formula: C51H31N5
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.30
• IUPAC Name: 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)n3)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C51H31N5/c1-2-17-38(18-3-1)55-43-22-9-8-20-40(43)42-31-37(27-28-44(42)55)50-52-49(36-25-24-32-12-4-5-14-35(32)30-36)53-51(54-50)56-45-23-11-16-34-15-10-21-41(47(34)45)48-39-19-7-6-13-33(39)26-29-46(48)56/h1-31H/i4D,5D,12D,14D,24D,25D,30D
• InChIKey: QREASOJMCDDGHT-SBHHPTALSA-N
• XLogP: 13.21
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155788905) is 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(N4c5ccc6ccccc6c5-c5cccc6cccc4c56)n3)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is QREASOJMCDDGHT-SBHHPTALSA-N. The full InChI is InChI=1S/C51H31N5/c1-2-17-38(18-3-1)55-43-22-9-8-20-40(43)42-31-37(27-28-44(42)55)50-52-49(36-25-24-32-12-4-5-14-35(32)30-36)53-51(54-50)56-45-23-11-16-34-15-10-21-41(47(34)45)48-39-19-7-6-13-33(39)26-29-46(48)56/h1-31H/i4D,5D,12D,14D,24D,25D,30D.

What are the key properties of 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 720.89 g/mol, XLogP of 13.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155788905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).