4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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

C54H34N4 — CID 167671983

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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 167671983) has the molecular formula C54H34N4 and a molecular weight of 753.99 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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: 167671983
• Molecular Formula: C54H34N4
• Molecular Weight: 753.99 g/mol
• Exact Mass: 753.37
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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(-c5ccc(-c6ccc(-c7nc(-c8ccc9ccccc9c8)c8ccccc8n7)cc6)cc5)c4c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C54H34N4/c1-2-14-41(15-3-1)57-47-20-10-7-17-44(47)51-49(57)32-33-50-52(51)45-18-8-11-21-48(45)58(50)42-30-28-37(29-31-42)36-22-25-38(26-23-36)54-55-46-19-9-6-16-43(46)53(56-54)40-27-24-35-12-4-5-13-39(35)34-40/h1-34H/i1D,2D,3D,7D,8D,10D,11D,14D,15D,17D,18D,20D,21D,32D,33D
• InChIKey: WMYCDDWSEDNYFP-AYJUQKQYSA-N
• XLogP: 13.98
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.99
LogP ≤ 5	13.98
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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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 167671983) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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(-c5ccc(-c6ccc(-c7nc(-c8ccc9ccccc9c8)c8ccccc8n7)cc6)cc5)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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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 WMYCDDWSEDNYFP-AYJUQKQYSA-N. The full InChI is InChI=1S/C54H34N4/c1-2-14-41(15-3-1)57-47-20-10-7-17-44(47)51-49(57)32-33-50-52(51)45-18-8-11-21-48(45)58(50)42-30-28-37(29-31-42)36-22-25-38(26-23-36)54-55-46-19-9-6-16-43(46)53(56-54)40-27-24-35-12-4-5-13-39(35)34-40/h1-34H/i1D,2D,3D,7D,8D,10D,11D,14D,15D,17D,18D,20D,21D,32D,33D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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 753.99 g/mol, XLogP of 13.98, 5 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-[4-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]phenyl]-14-(2,3,4,5,6-pentadeuteriophenyl)-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 167671983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).