9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene

C42H29N3O — CID 118362699

About 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene

9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene (PubChem CID 118362699) has the molecular formula C42H29N3O and a molecular weight of 591.71 g/mol. Its IUPAC name is 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
• PubChem CID: 118362699
• Molecular Formula: C42H29N3O
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
• SMILES: C1=CC(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC(n2c3ccccc3c3c4c(ccc32)Oc2ccccc2C=C4)=C1
• InChI: InChI=1S/C42H29N3O/c1-3-12-28(13-4-1)35-27-36(44-42(43-35)30-15-5-2-6-16-30)31-17-11-18-32(26-31)45-37-20-9-8-19-33(37)41-34-23-22-29-14-7-10-21-39(29)46-40(34)25-24-38(41)45/h1-25,27,31H,26H2
• InChIKey: DLINRMYQDXJZMB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

The IUPAC name of 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene (CID 118362699) is 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene.

What is the SMILES notation for 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

The canonical SMILES for 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene is C1=CC(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)CC(n2c3ccccc3c3c4c(ccc32)Oc2ccccc2C=C4)=C1.

What is the InChIKey of 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

The InChIKey is DLINRMYQDXJZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O/c1-3-12-28(13-4-1)35-27-36(44-42(43-35)30-15-5-2-6-16-30)31-17-11-18-32(26-31)45-37-20-9-8-19-33(37)41-34-23-22-29-14-7-10-21-39(29)46-40(34)25-24-38(41)45/h1-25,27,31H,26H2.

What are the key properties of 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene has a molecular weight of 591.71 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(2,6-diphenylpyrimidin-4-yl)cyclohexa-1,3-dien-1-yl]-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene is sourced from PubChem (CID 118362699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).