18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene

C55H37N3 — CID 166703009

About 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene

18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene (PubChem CID 166703009) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene.

Molecular Properties

• Compound Name: 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene
• PubChem CID: 166703009
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene
• SMILES: CC1c2c(c3c4ccccc4n(-c4ccccc4)c3c3ccccc23)-c2ccccc2C1c1nc(-c2ccccc2)cc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C55H37N3/c1-34-50-43-28-14-15-29-44(43)54-53(45-30-16-17-31-49(45)58(54)37-21-6-3-7-22-37)52(50)42-27-13-12-26-41(42)51(34)55-56-47(35-18-4-2-5-19-35)33-48(57-55)46-32-36-20-8-9-23-38(36)39-24-10-11-25-40(39)46/h2-34,51H,1H3
• InChIKey: VPAFDBLVZUXWLI-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene?

The IUPAC name of 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene (CID 166703009) is 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene.

What is the SMILES notation for 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene?

The canonical SMILES for 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene is CC1c2c(c3c4ccccc4n(-c4ccccc4)c3c3ccccc23)-c2ccccc2C1c1nc(-c2ccccc2)cc(-c2cc3ccccc3c3ccccc23)n1.

What is the InChIKey of 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene?

The InChIKey is VPAFDBLVZUXWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-34-50-43-28-14-15-29-44(43)54-53(45-30-16-17-31-49(45)58(54)37-21-6-3-7-22-37)52(50)42-27-13-12-26-41(42)51(34)55-56-47(35-18-4-2-5-19-35)33-48(57-55)46-32-36-20-8-9-23-38(36)39-24-10-11-25-40(39)46/h2-34,51H,1H3.

What are the key properties of 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene?

18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene has a molecular weight of 739.92 g/mol, XLogP of 14.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-19-(4-phenanthren-9-yl-6-phenylpyrimidin-2-yl)-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,20,22,24-undecaene is sourced from PubChem (CID 166703009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).