14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene

C48H36N2 — CID 170097250

About 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene

14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene (PubChem CID 170097250) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene.

Molecular Properties

• Compound Name: 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene
• PubChem CID: 170097250
• Molecular Formula: C48H36N2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.29
• IUPAC Name: 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene
• SMILES: C1=CC2=C(CC1)c1ccccc1N(c1cccc(-c3ccccc3)c1)C1C=Cc3c(n(-c4cccc(-c5ccccc5)c4)c4ccccc34)C21
• InChI: InChI=1S/C48H36N2/c1-3-15-33(16-4-1)35-19-13-21-37(31-35)49-44-27-11-9-24-40(44)39-23-7-8-26-42(39)47-46(49)30-29-43-41-25-10-12-28-45(41)50(48(43)47)38-22-14-20-36(32-38)34-17-5-2-6-18-34/h1-6,8-22,24-32,46-47H,7,23H2
• InChIKey: MLSDJOTWADPTGI-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene?

The IUPAC name of 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene (CID 170097250) is 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene.

What is the SMILES notation for 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene?

The canonical SMILES for 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene is C1=CC2=C(CC1)c1ccccc1N(c1cccc(-c3ccccc3)c1)C1C=Cc3c(n(-c4cccc(-c5ccccc5)c4)c4ccccc34)C21.

What is the InChIKey of 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene?

The InChIKey is MLSDJOTWADPTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-3-15-33(16-4-1)35-19-13-21-37(31-35)49-44-27-11-9-24-40(44)39-23-7-8-26-42(39)47-46(49)30-29-43-41-25-10-12-28-45(41)50(48(43)47)38-22-14-20-36(32-38)34-17-5-2-6-18-34/h1-6,8-22,24-32,46-47H,7,23H2.

What are the key properties of 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene?

14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene has a molecular weight of 640.83 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,25-bis(3-phenylphenyl)-14,25-diazahexacyclo[13.11.0.02,7.08,13.018,26.019,24]hexacosa-2(7),3,8,10,12,16,18(26),19,21,23-decaene is sourced from PubChem (CID 170097250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).