13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C53H39N — CID 70886330

About 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 70886330) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 70886330
• Molecular Formula: C53H39N
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.31
• IUPAC Name: 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-n2c3ccc(-c4c(-c5ccccc5)ccc5c4C=CCC5)cc3c3cc(-c4c(-c5ccccc5)ccc5ccccc45)cc1c32
• InChI: InChI=1S/C53H39N/c1-53(2)46-23-13-14-24-49(46)54-48-30-27-38(50-40-21-11-9-19-36(40)25-28-42(50)34-15-5-3-6-16-34)31-44(48)45-32-39(33-47(53)52(45)54)51-41-22-12-10-20-37(41)26-29-43(51)35-17-7-4-8-18-35/h3-8,10-18,20-33H,9,19H2,1-2H3
• InChIKey: JKPHBGYMHBYOFN-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 70886330) is 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ccc(-c4c(-c5ccccc5)ccc5c4C=CCC5)cc3c3cc(-c4c(-c5ccccc5)ccc5ccccc45)cc1c32.

What is the InChIKey of 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is JKPHBGYMHBYOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N/c1-53(2)46-23-13-14-24-49(46)54-48-30-27-38(50-40-21-11-9-19-36(40)25-28-42(50)34-15-5-3-6-16-34)31-44(48)45-32-39(33-47(53)52(45)54)51-41-22-12-10-20-37(41)26-29-43(51)35-17-7-4-8-18-35/h3-8,10-18,20-33H,9,19H2,1-2H3.

What are the key properties of 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 689.90 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-5-(2-phenyl-5,6-dihydronaphthalen-1-yl)-10-(2-phenylnaphthalen-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 70886330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).