4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine

C51H36N2 — CID 70893032

About 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine

4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine (PubChem CID 70893032) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine
• PubChem CID: 70893032
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine
• SMILES: CC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(c5ccc6ccccc6c5)c5ccc6ccccc6c5)c5ccccc45)cc3c3cccc1c32
• InChI: InChI=1S/C51H36N2/c1-51(2)45-19-9-10-21-49(45)53-48-28-24-37(32-44(48)43-18-11-20-46(51)50(43)53)40-27-29-47(42-17-8-7-16-41(40)42)52(38-25-22-33-12-3-5-14-35(33)30-38)39-26-23-34-13-4-6-15-36(34)31-39/h3-32H,1-2H3
• InChIKey: XFYGDEQOJWCODC-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine?

The IUPAC name of 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine (CID 70893032) is 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine.

What is the SMILES notation for 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine?

The canonical SMILES for 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine is CC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(c5ccc6ccccc6c5)c5ccc6ccccc6c5)c5ccccc45)cc3c3cccc1c32.

What is the InChIKey of 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine?

The InChIKey is XFYGDEQOJWCODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)45-19-9-10-21-49(45)53-48-28-24-37(32-44(48)43-18-11-20-46(51)50(43)53)40-27-29-47(42-17-8-7-16-41(40)42)52(38-25-22-33-12-3-5-14-35(33)30-38)39-26-23-34-13-4-6-15-36(34)31-39/h3-32H,1-2H3.

What are the key properties of 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine?

4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine has a molecular weight of 676.86 g/mol, XLogP of 14.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N,N-dinaphthalen-2-ylnaphthalen-1-amine is sourced from PubChem (CID 70893032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).