14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C44H30N2O — CID 130333727

About 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 130333727) has the molecular formula C44H30N2O and a molecular weight of 602.74 g/mol. Its IUPAC name is 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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: 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 130333727
• Molecular Formula: C44H30N2O
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.24
• IUPAC Name: 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)c3)nc21
• InChI: InChI=1S/C44H30N2O/c1-44(2)34-20-9-6-17-30(34)40-33(27-13-4-3-5-14-27)26-35(45-43(40)44)28-15-12-16-29(25-28)46-36-21-10-7-18-31(36)41-37(46)23-24-39-42(41)32-19-8-11-22-38(32)47-39/h3-26H,1-2H3
• InChIKey: VBHZDNAXTVRELC-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 30.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 130333727) is 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)c3)nc21.

What is the InChIKey of 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 VBHZDNAXTVRELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2O/c1-44(2)34-20-9-6-17-30(34)40-33(27-13-4-3-5-14-27)26-35(45-43(40)44)28-15-12-16-29(25-28)46-36-21-10-7-18-31(36)41-37(46)23-24-39-42(41)32-19-8-11-22-38(32)47-39/h3-26H,1-2H3.

What are the key properties of 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 602.74 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(9,9-dimethyl-4-phenylindeno[2,1-b]pyridin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 130333727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).