3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene

C46H30N2 — CID 146253456

About 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene

3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene (PubChem CID 146253456) has the molecular formula C46H30N2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
• PubChem CID: 146253456
• Molecular Formula: C46H30N2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.24
• IUPAC Name: 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
• SMILES: c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4c3ccc3c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c34)cc2)cc1
• InChI: InChI=1S/C46H30N2/c1-3-11-31(12-4-1)33-19-23-37(24-20-33)47-43-28-27-40-39-17-9-10-18-42(39)48(38-25-21-34(22-26-38)32-13-5-2-6-14-32)46(40)45(43)41-29-35-15-7-8-16-36(35)30-44(41)47/h1-30H
• InChIKey: VRPMGJRGCCZHME-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

The IUPAC name of 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene (CID 146253456) is 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene.

What is the SMILES notation for 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

The canonical SMILES for 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene is c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4c3ccc3c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c34)cc2)cc1.

What is the InChIKey of 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

The InChIKey is VRPMGJRGCCZHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2/c1-3-11-31(12-4-1)33-19-23-37(24-20-33)47-43-28-27-40-39-17-9-10-18-42(39)48(38-25-21-34(22-26-38)32-13-5-2-6-14-32)46(40)45(43)41-29-35-15-7-8-16-36(35)30-44(41)47/h1-30H.

What are the key properties of 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene has a molecular weight of 610.76 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 146253456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).