9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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

C52H33N5 — CID 140937279

About 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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

9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 140937279) has the molecular formula C52H33N5 and a molecular weight of 727.87 g/mol. Its IUPAC name is 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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: 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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: 140937279
• Molecular Formula: C52H33N5
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.27
• IUPAC Name: 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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: c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5ccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C52H33N5/c1-3-16-34(17-4-1)42-33-49(54-52(53-42)35-18-5-2-6-19-35)57-46-29-14-10-25-41(46)51-48(57)31-30-47-50(51)40-24-9-13-28-45(40)56(47)37-21-15-20-36(32-37)55-43-26-11-7-22-38(43)39-23-8-12-27-44(39)55/h1-33H
• InChIKey: HXYDPPYVLKEYIT-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 140937279) is 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 c1ccc(-c2cc(-n3c4ccccc4c4c5c6ccccc6n(-c6cccc(-n7c8ccccc8c8ccccc87)c6)c5ccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 HXYDPPYVLKEYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5/c1-3-16-34(17-4-1)42-33-49(54-52(53-42)35-18-5-2-6-19-35)57-46-29-14-10-25-41(46)51-48(57)31-30-47-50(51)40-24-9-13-28-45(40)56(47)37-21-15-20-36(32-37)55-43-26-11-7-22-38(43)39-23-8-12-27-44(39)55/h1-33H.

What are the key properties of 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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?

9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 727.87 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-carbazol-9-ylphenyl)-14-(2,6-diphenylpyrimidin-4-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 140937279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).