N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine

C50H31NO2 — CID 164958899

About N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine

N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine (PubChem CID 164958899) has the molecular formula C50H31NO2 and a molecular weight of 677.80 g/mol. Its IUPAC name is N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
• PubChem CID: 164958899
• Molecular Formula: C50H31NO2
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.24
• IUPAC Name: N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4c5ccc5oc6ccccc6c54)c3)c3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C50H31NO2/c1-2-12-32(13-3-1)33-24-26-36(27-25-33)51(45-31-35-14-4-5-17-38(35)40-18-6-7-19-41(40)45)37-16-10-15-34(30-37)39-21-11-22-42-43-28-29-47-48(50(43)53-49(39)42)44-20-8-9-23-46(44)52-47/h1-31H
• InChIKey: FSMLGOLHLZIABW-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 N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?

The IUPAC name of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine (CID 164958899) is N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine.

What is the SMILES notation for N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?

The canonical SMILES for N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4c5ccc5oc6ccccc6c54)c3)c3cc4ccccc4c4ccccc34)cc2)cc1.

What is the InChIKey of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?

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

What are the key properties of N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine?

N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine 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 N-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 164958899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).