4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline

C50H31NO2 — CID 170535844

About 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline

4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline (PubChem CID 170535844) has the molecular formula C50H31NO2 and a molecular weight of 677.80 g/mol. Its IUPAC name is 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
• PubChem CID: 170535844
• Molecular Formula: C50H31NO2
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.24
• IUPAC Name: 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)c4oc5ccc6oc7ccccc7c6c5c4c3)cc2)cc1
• InChI: InChI=1S/C50H31NO2/c1-3-14-35(15-4-1)51(36-16-5-2-6-17-36)37-25-23-32(24-26-37)34-30-43(42-29-33-13-7-8-18-38(33)39-19-9-10-20-40(39)42)50-44(31-34)49-47(53-50)28-27-46-48(49)41-21-11-12-22-45(41)52-46/h1-31H
• InChIKey: YJYKNRZKQXIEKD-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?

The IUPAC name of 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline (CID 170535844) is 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline.

What is the SMILES notation for 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?

The canonical SMILES for 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)c4oc5ccc6oc7ccccc7c6c5c4c3)cc2)cc1.

What is the InChIKey of 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?

The InChIKey is YJYKNRZKQXIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO2/c1-3-14-35(15-4-1)51(36-16-5-2-6-17-36)37-25-23-32(24-26-37)34-30-43(42-29-33-13-7-8-18-38(33)39-19-9-10-20-40(39)42)50-44(31-34)49-47(53-50)28-27-46-48(49)41-21-11-12-22-45(41)52-46/h1-31H.

What are the key properties of 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline?

4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline has a molecular weight of 677.80 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline is sourced from PubChem (CID 170535844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).