4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C48H30N4 — CID 164788580

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164788580) has the molecular formula C48H30N4 and a molecular weight of 677.89 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 164788580
• Molecular Formula: C48H30N4
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.34
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5ccc6cc(-c7nc(-c8ccccc8)c8ccccc8n7)ccc6c5)c4c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C48H30N4/c1-3-13-31(14-4-1)47-37-17-7-10-20-40(37)49-48(50-47)34-24-23-33-30-36(26-25-32(33)29-34)52-42-22-12-9-19-39(42)46-44(52)28-27-43-45(46)38-18-8-11-21-41(38)51(43)35-15-5-2-6-16-35/h1-30H/i2D,5D,6D,8D,9D,11D,12D,15D,16D,18D,19D,21D,22D,27D,28D
• InChIKey: AJVRTKIGDCVNSK-IHSHCVAGSA-N
• XLogP: 12.31
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164788580) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5ccc6cc(-c7nc(-c8ccccc8)c8ccccc8n7)ccc6c5)c4c([2H])c([2H])c32)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is AJVRTKIGDCVNSK-IHSHCVAGSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-13-31(14-4-1)47-37-17-7-10-20-40(37)49-48(50-47)34-24-23-33-30-36(26-25-32(33)29-34)52-42-22-12-9-19-39(42)46-44(52)28-27-43-45(46)38-18-8-11-21-41(38)51(43)35-15-5-2-6-16-35/h1-30H/i2D,5D,6D,8D,9D,11D,12D,15D,16D,18D,19D,21D,22D,27D,28D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 677.89 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-14-[6-(4-phenylquinazolin-2-yl)naphthalen-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164788580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).