9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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

C41H31N3 — CID 166702931

About 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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

9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 166702931) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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: 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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: 166702931
• Molecular Formula: C41H31N3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.25
• IUPAC Name: 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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: CN1C(c2ccccc2)=CC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)NC1c1ccccc1
• InChI: InChI=1S/C41H31N3/c1-43-36(28-15-4-2-5-16-28)26-37(42-41(43)29-17-6-3-7-18-29)44-35-23-13-12-22-34(35)39-38-30-19-9-8-14-27(30)24-25-32(38)31-20-10-11-21-33(31)40(39)44/h2-26,37,41-42H,1H3
• InChIKey: ODPFPCKUXZHLHG-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
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 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 166702931) is 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 CN1C(c2ccccc2)=CC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)NC1c1ccccc1.

What is the InChIKey of 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 ODPFPCKUXZHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3/c1-43-36(28-15-4-2-5-16-28)26-37(42-41(43)29-17-6-3-7-18-29)44-35-23-13-12-22-34(35)39-38-30-19-9-8-14-27(30)24-25-32(38)31-20-10-11-21-33(31)40(39)44/h2-26,37,41-42H,1H3.

What are the key properties of 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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?

9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 565.72 g/mol, XLogP of 10.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-yl)-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 166702931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).