9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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

C42H27N3 — CID 134488194

About 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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 134488194) has the molecular formula C42H27N3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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: 134488194
• Molecular Formula: C42H27N3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.22
• IUPAC Name: 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6c5Cc5c(-c7ccccn7)cccc5-6)c4ccc32)cc1
• InChI: InChI=1S/C42H27N3/c1-2-12-27(13-3-1)44-36-20-6-4-14-31(36)41-39(44)23-24-40-42(41)32-15-5-7-21-37(32)45(40)38-22-11-17-29-28-16-10-18-30(33(28)26-34(29)38)35-19-8-9-25-43-35/h1-25H,26H2
• InChIKey: YXPVSAVIZBBUDD-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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 134488194) is 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6c5Cc5c(-c7ccccn7)cccc5-6)c4ccc32)cc1.

What is the InChIKey of 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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 YXPVSAVIZBBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3/c1-2-12-27(13-3-1)44-36-20-6-4-14-31(36)41-39(44)23-24-40-42(41)32-15-5-7-21-37(32)45(40)38-22-11-17-29-28-16-10-18-30(33(28)26-34(29)38)35-19-8-9-25-43-35/h1-25H,26H2.

What are the key properties of 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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 573.70 g/mol, XLogP of 10.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-14-(8-pyridin-2-yl-9H-fluoren-1-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 134488194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).