5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine

C49H45N3 — CID 70885972

About 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine

5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine (PubChem CID 70885972) has the molecular formula C49H45N3 and a molecular weight of 675.92 g/mol. Its IUPAC name is 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine.

Molecular Properties

• Compound Name: 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine
• PubChem CID: 70885972
• Molecular Formula: C49H45N3
• Molecular Weight: 675.92 g/mol
• Exact Mass: 675.36
• IUPAC Name: 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine
• SMILES: Cc1cc(C)cc(N(C2=CC3=C4C(C2)c2cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc2N4c2ccccc2C3(C)C)c2ccccc2)c1
• InChI: InChI=1S/C49H45N3/c1-32-23-33(2)26-39(25-32)50(36-15-9-7-10-16-36)38-21-22-46-42(29-38)43-30-41(31-45-48(43)52(46)47-20-14-13-19-44(47)49(45,5)6)51(37-17-11-8-12-18-37)40-27-34(3)24-35(4)28-40/h7-29,31,43H,30H2,1-6H3
• InChIKey: CDCMUUSPKSJZMI-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.92
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine?

The IUPAC name of 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine (CID 70885972) is 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine.

What is the SMILES notation for 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine?

The canonical SMILES for 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine is Cc1cc(C)cc(N(C2=CC3=C4C(C2)c2cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc2N4c2ccccc2C3(C)C)c2ccccc2)c1.

What is the InChIKey of 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine?

The InChIKey is CDCMUUSPKSJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N3/c1-32-23-33(2)26-39(25-32)50(36-15-9-7-10-16-36)38-21-22-46-42(29-38)43-30-41(31-45-48(43)52(46)47-20-14-13-19-44(47)49(45,5)6)51(37-17-11-8-12-18-37)40-27-34(3)24-35(4)28-40/h7-29,31,43H,30H2,1-6H3.

What are the key properties of 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine?

5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine has a molecular weight of 675.92 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,10-N-bis(3,5-dimethylphenyl)-13,13-dimethyl-5-N,10-N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,10,12(20),14,16,18-octaene-5,10-diamine is sourced from PubChem (CID 70885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).