N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

C50H31NOS — CID 164979745

About N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (PubChem CID 164979745) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

Molecular Properties

• Compound Name: N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
• PubChem CID: 164979745
• Molecular Formula: C50H31NOS
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.21
• IUPAC Name: N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3cccc4oc5ccc6c7ccccc7sc6c5c34)cc2)cc1
• InChI: InChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-21-25-38(26-22-33)51(39-27-23-34(24-28-39)37-20-19-36-18-17-35-11-4-5-12-40(35)43(36)31-37)44-14-8-15-45-48(44)49-46(52-45)30-29-42-41-13-6-7-16-47(41)53-50(42)49/h1-31H
• InChIKey: FIQADEFSNVZRQY-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	15.06
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-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (CID 164979745) is N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

What is the SMILES notation for N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The canonical SMILES for N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3)c3cccc4oc5ccc6c7ccccc7sc6c5c34)cc2)cc1.

What is the InChIKey of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The InChIKey is FIQADEFSNVZRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-9-32(10-3-1)33-21-25-38(26-22-33)51(39-27-23-34(24-28-39)37-20-19-36-18-17-35-11-4-5-12-40(35)43(36)31-37)44-14-8-15-45-48(44)49-46(52-45)30-29-42-41-13-6-7-16-47(41)53-50(42)49/h1-31H.

What are the key properties of N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine has a molecular weight of 693.87 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is sourced from PubChem (CID 164979745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).