9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene

C46H32N4 — CID 129193047

About 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene

9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene (PubChem CID 129193047) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
• PubChem CID: 129193047
• Molecular Formula: C46H32N4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.26
• IUPAC Name: 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
• SMILES: Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-n3c4ccccc4c4c5ccc6c7ccccc7n(-c7ccccc7)c6c5ccc43)n2)cc1
• InChI: InChI=1S/C46H32N4/c1-29-16-20-31(21-17-29)39-28-40(32-22-18-30(2)19-23-32)48-46(47-39)50-42-15-9-7-13-38(42)44-35-24-25-36-34-12-6-8-14-41(34)49(33-10-4-3-5-11-33)45(36)37(35)26-27-43(44)50/h3-28H,1-2H3
• InChIKey: YWLGBRMEZZBRTR-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?

The IUPAC name of 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene (CID 129193047) is 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?

The canonical SMILES for 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene is Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-n3c4ccccc4c4c5ccc6c7ccccc7n(-c7ccccc7)c6c5ccc43)n2)cc1.

What is the InChIKey of 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?

The InChIKey is YWLGBRMEZZBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-29-16-20-31(21-17-29)39-28-40(32-22-18-30(2)19-23-32)48-46(47-39)50-42-15-9-7-13-38(42)44-35-24-25-36-34-12-6-8-14-41(34)49(33-10-4-3-5-11-33)45(36)37(35)26-27-43(44)50/h3-28H,1-2H3.

What are the key properties of 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene?

9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene has a molecular weight of 640.79 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,6-bis(4-methylphenyl)pyrimidin-2-yl]-15-phenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 129193047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).