12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene

C44H27N3O — CID 118488603

About 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene (PubChem CID 118488603) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
• PubChem CID: 118488603
• Molecular Formula: C44H27N3O
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.22
• IUPAC Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)cc3)n2)cc1
• InChI: InChI=1S/C44H27N3O/c1-3-11-28(12-4-1)38-27-39(29-13-5-2-6-14-29)46-44(45-38)30-19-21-33(22-20-30)47-40-24-32-16-8-7-15-31(32)23-35(40)36-26-43-37(25-41(36)47)34-17-9-10-18-42(34)48-43/h1-27H
• InChIKey: PCWUXDUKAJZIBP-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

The IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene (CID 118488603) is 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene.

What is the SMILES notation for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

The canonical SMILES for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5cc6oc7ccccc7c6cc54)cc3)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

The InChIKey is PCWUXDUKAJZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-3-11-28(12-4-1)38-27-39(29-13-5-2-6-14-29)46-44(45-38)30-19-21-33(22-20-30)47-40-24-32-16-8-7-15-31(32)23-35(40)36-26-43-37(25-41(36)47)34-17-9-10-18-42(34)48-43/h1-27H.

What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene?

12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene has a molecular weight of 613.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene is sourced from PubChem (CID 118488603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).