13,13-dimethyl-5,10-bis(4-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

C53H37N — CID 70892990

About 13,13-dimethyl-5,10-bis(4-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-5,10-bis(4-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 70892990) has the molecular formula C53H37N and a molecular weight of 687.89 g/mol. Its IUPAC name is 13,13-dimethyl-5,10-bis(4-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-5,10-bis(4-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: 70892990
• Molecular Formula: C53H37N
• Molecular Weight: 687.89 g/mol
• Exact Mass: 687.29
• IUPAC Name: 13,13-dimethyl-5,10-bis(4-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(-c4ccc(-c5ccccc5)c5ccccc45)cc3c3cc(-c4ccc(-c5ccccc5)c5ccccc45)cc1c32
• InChI: InChI=1S/C53H37N/c1-53(2)48-23-13-14-24-51(48)54-50-30-25-36(40-28-26-38(34-15-5-3-6-16-34)42-19-9-11-21-44(40)42)31-46(50)47-32-37(33-49(53)52(47)54)41-29-27-39(35-17-7-4-8-18-35)43-20-10-12-22-45(41)43/h3-33H,1-2H3
• InChIKey: LMCYNIQYGDMQCG-UHFFFAOYSA-N
• XLogP: 14.40
• 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	687.89
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5,10-bis(4-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-5,10-bis(4-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 70892990) is 13,13-dimethyl-5,10-bis(4-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-5,10-bis(4-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-5,10-bis(4-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(-c4ccc(-c5ccccc5)c5ccccc45)cc3c3cc(-c4ccc(-c5ccccc5)c5ccccc45)cc1c32.

What is the InChIKey of 13,13-dimethyl-5,10-bis(4-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 LMCYNIQYGDMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N/c1-53(2)48-23-13-14-24-51(48)54-50-30-25-36(40-28-26-38(34-15-5-3-6-16-34)42-19-9-11-21-44(40)42)31-46(50)47-32-37(33-49(53)52(47)54)41-29-27-39(35-17-7-4-8-18-35)43-20-10-12-22-45(41)43/h3-33H,1-2H3.

What are the key properties of 13,13-dimethyl-5,10-bis(4-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-5,10-bis(4-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 687.89 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-5,10-bis(4-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 70892990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).