2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine

C40H24N2O — CID 139338008

About 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine

2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine (PubChem CID 139338008) has the molecular formula C40H24N2O and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine
• PubChem CID: 139338008
• Molecular Formula: C40H24N2O
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6oc5c34)n2)cc1
• InChI: InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)35-24-36(26-13-5-2-6-14-26)42-40(41-35)27-19-20-32-34(23-27)29-16-8-7-15-28(29)31-21-22-33-30-17-9-10-18-37(30)43-39(33)38(31)32/h1-24H
• InChIKey: CUBUEAJNMIOTDS-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	10.84
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 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine?

The IUPAC name of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine (CID 139338008) is 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine?

The canonical SMILES for 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6oc5c34)n2)cc1.

What is the InChIKey of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine?

The InChIKey is CUBUEAJNMIOTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)35-24-36(26-13-5-2-6-14-26)42-40(41-35)27-19-20-32-34(23-27)29-16-8-7-15-28(29)31-21-22-33-30-17-9-10-18-37(30)43-39(33)38(31)32/h1-24H.

What are the key properties of 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine?

2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine has a molecular weight of 548.65 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 139338008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).