17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

C45H27N — CID 90246618

About 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]

17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (PubChem CID 90246618) has the molecular formula C45H27N and a molecular weight of 581.72 g/mol. Its IUPAC name is 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• PubChem CID: 90246618
• Molecular Formula: C45H27N
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.21
• IUPAC Name: 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C45H27N/c1-2-11-32-28(10-1)20-21-31-26-29(22-24-33(31)32)30-23-25-40-43(27-30)46-42-19-8-5-14-36(42)37-15-9-18-41(44(37)46)45(40)38-16-6-3-12-34(38)35-13-4-7-17-39(35)45/h1-27H
• InChIKey: VGWXIPWJOIQGOP-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	11.43
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 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The IUPAC name of 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] (CID 90246618) is 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene].

What is the SMILES notation for 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The canonical SMILES for 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

The InChIKey is VGWXIPWJOIQGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N/c1-2-11-32-28(10-1)20-21-31-26-29(22-24-33(31)32)30-23-25-40-43(27-30)46-42-19-8-5-14-36(42)37-15-9-18-41(44(37)46)45(40)38-16-6-3-12-34(38)35-13-4-7-17-39(35)45/h1-27H.

What are the key properties of 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]?

17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] has a molecular weight of 581.72 g/mol, XLogP of 11.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenanthren-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene] is sourced from PubChem (CID 90246618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).