4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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

C49H33N3 — CID 167577346

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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 167577346) has the molecular formula C49H33N3 and a molecular weight of 693.00 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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: 167577346
• Molecular Formula: C49H33N3
• Molecular Weight: 693.00 g/mol
• Exact Mass: 692.45
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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]c1cc([2H])c2c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7c([2H])c([2H])c([2H])c(-c8c([2H])c([2H])c(C)c([2H])c8[2H])c7[2H])c6c([2H])c([2H])c54)c([2H])c([2H])c3n(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2c1[2H]
• InChI: InChI=1S/C49H33N3/c1-32-22-24-33(25-23-32)34-12-11-15-36(30-34)51-43-20-9-6-17-39(43)48-46(51)28-29-47-49(48)40-18-7-10-21-44(40)52(47)37-26-27-45-41(31-37)38-16-5-8-19-42(38)50(45)35-13-3-2-4-14-35/h2-31H,1H3/i2D,3D,4D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
• InChIKey: CFUROMYWCFPZJX-ZDPLCJFOSA-N
• XLogP: 12.95
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.00
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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 167577346) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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]c1cc([2H])c2c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c6c7c([2H])c([2H])c([2H])c([2H])c7n(-c7c([2H])c([2H])c([2H])c(-c8c([2H])c([2H])c(C)c([2H])c8[2H])c7[2H])c6c([2H])c([2H])c54)c([2H])c([2H])c3n(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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 CFUROMYWCFPZJX-ZDPLCJFOSA-N. The full InChI is InChI=1S/C49H33N3/c1-32-22-24-33(25-23-32)34-12-11-15-36(30-34)51-43-20-9-6-17-39(43)48-46(51)28-29-47-49(48)40-18-7-10-21-44(40)52(47)37-26-27-45-41(31-37)38-16-5-8-19-42(38)50(45)35-13-3-2-4-14-35/h2-31H,1H3/i2D,3D,4D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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 693.00 g/mol, XLogP of 12.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[1,2,4,5,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-14-[2,3,4,6-tetradeuterio-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-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 167577346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).