2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

C45H27NO — CID 135139917

About 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]

2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (PubChem CID 135139917) has the molecular formula C45H27NO and a molecular weight of 597.72 g/mol. Its IUPAC name is 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

Molecular Properties

• Compound Name: 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
• PubChem CID: 135139917
• Molecular Formula: C45H27NO
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
• SMILES: c1ccc2c(c1)Oc1ccc(-c3cc4ccccc4c4ccccc34)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C45H27NO/c1-2-13-30-28(12-1)26-35(32-15-4-3-14-31(30)32)29-24-25-43-39(27-29)45(37-19-7-10-23-42(37)47-43)36-18-6-9-22-41(36)46-40-21-8-5-16-33(40)34-17-11-20-38(45)44(34)46/h1-27H
• InChIKey: XMSYDIODTAHIFG-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The IUPAC name of 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] (CID 135139917) is 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene].

What is the SMILES notation for 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The canonical SMILES for 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is c1ccc2c(c1)Oc1ccc(-c3cc4ccccc4c4ccccc34)cc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

The InChIKey is XMSYDIODTAHIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO/c1-2-13-30-28(12-1)26-35(32-15-4-3-14-31(30)32)29-24-25-43-39(27-29)45(37-19-7-10-23-42(37)47-43)36-18-6-9-22-41(36)46-40-21-8-5-16-33(40)34-17-11-20-38(45)44(34)46/h1-27H.

What are the key properties of 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]?

2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] has a molecular weight of 597.72 g/mol, XLogP of 11.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-phenanthren-9-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene] is sourced from PubChem (CID 135139917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).