19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C44H27N — CID 135162651

About 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 135162651) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 135162651
• Molecular Formula: C44H27N
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.21
• IUPAC Name: 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)cc4c4ccccc4c32)cc1
• InChI: InChI=1S/C44H27N/c1-2-15-29(16-3-1)45-41-25-13-12-24-37(41)43-42-35-22-10-8-20-33(35)39(27-40(42)34-21-9-11-23-36(34)44(43)45)38-26-28-14-4-5-17-30(28)31-18-6-7-19-32(31)38/h1-27H
• InChIKey: RKXKCZPWVYFXCB-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	12.22
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 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 135162651) is 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)cc4c4ccccc4c32)cc1.

What is the InChIKey of 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

The InChIKey is RKXKCZPWVYFXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-2-15-29(16-3-1)45-41-25-13-12-24-37(41)43-42-35-22-10-8-20-33(35)39(27-40(42)34-21-9-11-23-36(34)44(43)45)38-26-28-14-4-5-17-30(28)31-18-6-7-19-32(31)38/h1-27H.

What are the key properties of 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?

19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 569.71 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 135162651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).