21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]

C39H25N — CID 164989189

About 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]

21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene] (PubChem CID 164989189) has the molecular formula C39H25N and a molecular weight of 507.64 g/mol. Its IUPAC name is 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene].

Molecular Properties

• Compound Name: 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]
• PubChem CID: 164989189
• Molecular Formula: C39H25N
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.20
• IUPAC Name: 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]
• SMILES: c1ccc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3Cc3ccccc32)cc1
• InChI: InChI=1S/C39H25N/c1-2-12-25(13-3-1)38-32-23-31-28-16-6-10-20-35(28)39(36(31)24-30(32)29-17-7-11-21-37(29)40-38)33-18-8-4-14-26(33)22-27-15-5-9-19-34(27)39/h1-21,23-24H,22H2
• InChIKey: LDGYRBXTIHWFDX-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]?

The IUPAC name of 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene] (CID 164989189) is 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene].

What is the SMILES notation for 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]?

The canonical SMILES for 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene] is c1ccc(-c2nc3ccccc3c3cc4c(cc23)-c2ccccc2C42c3ccccc3Cc3ccccc32)cc1.

What is the InChIKey of 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]?

The InChIKey is LDGYRBXTIHWFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N/c1-2-12-25(13-3-1)38-32-23-31-28-16-6-10-20-35(28)39(36(31)24-30(32)29-17-7-11-21-37(29)40-38)33-18-8-4-14-26(33)22-27-15-5-9-19-34(27)39/h1-21,23-24H,22H2.

What are the key properties of 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene]?

21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene] has a molecular weight of 507.64 g/mol, XLogP of 9.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,10'-9H-anthracene] is sourced from PubChem (CID 164989189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).