3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]

C49H30NPS — CID 146520109

About 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]

3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] (PubChem CID 146520109) has the molecular formula C49H30NPS and a molecular weight of 695.83 g/mol. Its IUPAC name is 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine].

Molecular Properties

• Compound Name: 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]
• PubChem CID: 146520109
• Molecular Formula: C49H30NPS
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.18
• IUPAC Name: 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]
• SMILES: c1ccc(P2c3ccccc3C3(c4ccccc4-n4c5ccccc5c5cccc3c54)c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1
• InChI: InChI=1S/C49H30NPS/c1-2-14-32(15-3-1)51-44-26-10-7-22-39(44)49(38-21-6-9-25-43(38)50-42-24-8-4-16-34(42)36-19-13-23-41(49)47(36)50)40-29-28-31(30-45(40)51)33-18-12-20-37-35-17-5-11-27-46(35)52-48(33)37/h1-30H
• InChIKey: VUPYJMGXGMGPIS-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]?

The IUPAC name of 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] (CID 146520109) is 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine].

What is the SMILES notation for 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]?

The canonical SMILES for 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] is c1ccc(P2c3ccccc3C3(c4ccccc4-n4c5ccccc5c5cccc3c54)c3ccc(-c4cccc5c4sc4ccccc45)cc32)cc1.

What is the InChIKey of 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]?

The InChIKey is VUPYJMGXGMGPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30NPS/c1-2-14-32(15-3-1)51-44-26-10-7-22-39(44)49(38-21-6-9-25-43(38)50-42-24-8-4-16-34(42)36-19-13-23-41(49)47(36)50)40-29-28-31(30-45(40)51)33-18-12-20-37-35-17-5-11-27-46(35)52-48(33)37/h1-30H.

What are the key properties of 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]?

3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] has a molecular weight of 695.83 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-dibenzothiophen-4-yl-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine] is sourced from PubChem (CID 146520109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).