(13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene

C50H37N3O — CID 118641125

About (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene

(13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene (PubChem CID 118641125) has the molecular formula C50H37N3O and a molecular weight of 695.87 g/mol. Its IUPAC name is (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene.

Molecular Properties

• Compound Name: (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene
• PubChem CID: 118641125
• Molecular Formula: C50H37N3O
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.29
• IUPAC Name: (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene
• SMILES: C=C1/C=C\C=C/CC(C)(C)c2c1c1oc3ccccc3c1c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21
• InChI: InChI=1S/C50H37N3O/c1-32-17-7-6-16-30-50(2,3)46-43(32)48-45(38-23-13-15-25-42(38)54-48)44-37-22-12-14-24-41(37)53(47(44)46)36-28-26-34(27-29-36)40-31-39(33-18-8-4-9-19-33)51-49(52-40)35-20-10-5-11-21-35/h4-29,31H,1,30H2,2-3H3/b16-6-,17-7-
• InChIKey: GDFQNDQUGKOXIT-DQCYIKBWSA-N
• XLogP: 13.28
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene?

The IUPAC name of (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene (CID 118641125) is (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene.

What is the SMILES notation for (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene?

The canonical SMILES for (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene is C=C1/C=C\C=C/CC(C)(C)c2c1c1oc3ccccc3c1c1c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21.

What is the InChIKey of (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene?

The InChIKey is GDFQNDQUGKOXIT-DQCYIKBWSA-N. The full InChI is InChI=1S/C50H37N3O/c1-32-17-7-6-16-30-50(2,3)46-43(32)48-45(38-23-13-15-25-42(38)54-48)44-37-22-12-14-24-41(37)53(47(44)46)36-28-26-34(27-29-36)40-31-39(33-18-8-4-9-19-33)51-49(52-40)35-20-10-5-11-21-35/h4-29,31H,1,30H2,2-3H3/b16-6-,17-7-.

What are the key properties of (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene?

(13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene has a molecular weight of 695.87 g/mol, XLogP of 13.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,15Z)-21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-12-methylidene-9-oxa-21-azahexacyclo[18.7.0.02,10.03,8.011,19.022,27]heptacosa-1,3,5,7,10,13,15,19,22,24,26-undecaene is sourced from PubChem (CID 118641125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).