10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane

C39H30N2 — CID 142294441

About 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane

10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane (PubChem CID 142294441) has the molecular formula C39H30N2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane.

Molecular Properties

• Compound Name: 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane
• PubChem CID: 142294441
• Molecular Formula: C39H30N2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.24
• IUPAC Name: 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane
• SMILES: C1=Cc2c(n(-c3ccccc3)c3cc4c(cc23)c2c3ccccc3c3ccccc3c2n4-c2ccccc2)C1.CC
• InChI: InChI=1S/C37H24N2.C2H6/c1-3-12-24(13-4-1)38-33-21-11-20-28(33)31-22-32-35(23-34(31)38)39(25-14-5-2-6-15-25)37-30-19-10-8-17-27(30)26-16-7-9-18-29(26)36(32)37;1-2/h1-20,22-23H,21H2;1-2H3
• InChIKey: FXWMMKKJYNFVNU-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane?

The IUPAC name of 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane (CID 142294441) is 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane.

What is the SMILES notation for 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane?

The canonical SMILES for 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane is C1=Cc2c(n(-c3ccccc3)c3cc4c(cc23)c2c3ccccc3c3ccccc3c2n4-c2ccccc2)C1.CC.

What is the InChIKey of 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane?

The InChIKey is FXWMMKKJYNFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2.C2H6/c1-3-12-24(13-4-1)38-33-21-11-20-28(33)31-22-32-35(23-34(31)38)39(25-14-5-2-6-15-25)37-30-19-10-8-17-27(30)26-16-7-9-18-29(26)36(32)37;1-2/h1-20,22-23H,21H2;1-2H3.

What are the key properties of 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane?

10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane has a molecular weight of 526.68 g/mol, XLogP of 10.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,14-diphenyl-10,14-diazaheptacyclo[13.12.0.02,13.04,11.05,9.016,21.022,27]heptacosa-1(15),2(13),3,5(9),6,11,16,18,20,22,24,26-dodecaene;ethane is sourced from PubChem (CID 142294441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).