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-(3-phenylphenyl)-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

C48H31N3 — CID 167577345

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-(3-phenylphenyl)-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-(3-phenylphenyl)-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 167577345) has the molecular formula C48H31N3 and a molecular weight of 670.93 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-(3-phenylphenyl)-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-(3-phenylphenyl)-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: 167577345
• Molecular Formula: C48H31N3
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.38
• 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-(3-phenylphenyl)-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(-c7cccc(-c8ccccc8)c7)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/C48H31N3/c1-3-14-32(15-4-1)33-16-13-19-35(30-33)50-42-24-11-8-21-38(42)47-45(50)28-29-46-48(47)39-22-9-12-25-43(39)51(46)36-26-27-44-40(31-36)37-20-7-10-23-41(37)49(44)34-17-5-2-6-18-34/h1-31H/i2D,5D,6D,8D,9D,10D,11D,12D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,31D
• InChIKey: QLNFCOGMIYZFJZ-SUNIKPNQSA-N
• XLogP: 12.64
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	12.64
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-(3-phenylphenyl)-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-(3-phenylphenyl)-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 167577345) 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-(3-phenylphenyl)-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-(3-phenylphenyl)-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-(3-phenylphenyl)-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(-c7cccc(-c8ccccc8)c7)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-(3-phenylphenyl)-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 QLNFCOGMIYZFJZ-SUNIKPNQSA-N. The full InChI is InChI=1S/C48H31N3/c1-3-14-32(15-4-1)33-16-13-19-35(30-33)50-42-24-11-8-21-38(42)47-45(50)28-29-46-48(47)39-22-9-12-25-43(39)51(46)36-26-27-44-40(31-36)37-20-7-10-23-41(37)49(44)34-17-5-2-6-18-34/h1-31H/i2D,5D,6D,8D,9D,10D,11D,12D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,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-(3-phenylphenyl)-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-(3-phenylphenyl)-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 670.93 g/mol, XLogP of 12.64, 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-(3-phenylphenyl)-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 167577345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).