13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine

C45H34N2 — CID 70892943

About 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine

13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine (PubChem CID 70892943) has the molecular formula C45H34N2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine.

Molecular Properties

• Compound Name: 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine
• PubChem CID: 70892943
• Molecular Formula: C45H34N2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.27
• IUPAC Name: 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine
• SMILES: CC1(C)c2ccccc2-n2c3ccc(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)cc3c3cccc1c32
• InChI: InChI=1S/C45H34N2/c1-45(2)38-23-11-14-27-43(38)47-42-29-28-33(30-37(42)36-22-15-24-39(45)44(36)47)46(40-25-12-9-20-34(40)31-16-5-3-6-17-31)41-26-13-10-21-35(41)32-18-7-4-8-19-32/h3-30H,1-2H3
• InChIKey: VWTVNYNDZAQDGX-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine?

The IUPAC name of 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine (CID 70892943) is 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine.

What is the SMILES notation for 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine?

The canonical SMILES for 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine is CC1(C)c2ccccc2-n2c3ccc(N(c4ccccc4-c4ccccc4)c4ccccc4-c4ccccc4)cc3c3cccc1c32.

What is the InChIKey of 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine?

The InChIKey is VWTVNYNDZAQDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2/c1-45(2)38-23-11-14-27-43(38)47-42-29-28-33(30-37(42)36-22-15-24-39(45)44(36)47)46(40-25-12-9-20-34(40)31-16-5-3-6-17-31)41-26-13-10-21-35(41)32-18-7-4-8-19-32/h3-30H,1-2H3.

What are the key properties of 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine?

13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine has a molecular weight of 602.78 g/mol, XLogP of 12.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-N,N-bis(2-phenylphenyl)-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-amine is sourced from PubChem (CID 70892943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).