N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline

C39H24N2O2 — CID 177089780

About N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline

N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline (PubChem CID 177089780) has the molecular formula C39H24N2O2 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline
• PubChem CID: 177089780
• Molecular Formula: C39H24N2O2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline
• SMILES: c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(-c3nc4c5cccc6oc7cccc(c4o3)c7c65)cc2)cc1
• InChI: InChI=1S/C39H24N2O2/c1-3-11-25(12-4-1)29-15-7-8-18-32(29)41(27-13-5-2-6-14-27)28-23-21-26(22-24-28)39-40-37-30-16-9-19-33-35(30)36-31(38(37)43-39)17-10-20-34(36)42-33/h1-24H
• InChIKey: VGKKVZYCAAIMSA-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 42.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline?

The IUPAC name of N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline (CID 177089780) is N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline.

What is the SMILES notation for N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline?

The canonical SMILES for N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline is c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(-c3nc4c5cccc6oc7cccc(c4o3)c7c65)cc2)cc1.

What is the InChIKey of N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline?

The InChIKey is VGKKVZYCAAIMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2/c1-3-11-25(12-4-1)29-15-7-8-18-32(29)41(27-13-5-2-6-14-27)28-23-21-26(22-24-28)39-40-37-30-16-9-19-33-35(30)36-31(38(37)43-39)17-10-20-34(36)42-33/h1-24H.

What are the key properties of N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline?

N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline has a molecular weight of 552.63 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline is sourced from PubChem (CID 177089780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).