8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C42H31N3O — CID 129311052

About 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129311052) has the molecular formula C42H31N3O and a molecular weight of 593.73 g/mol. Its IUPAC name is 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 129311052
• Molecular Formula: C42H31N3O
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.25
• IUPAC Name: 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: C1=C(c2ccc(N3c4ccccc4-c4oc5ccccc5c4-c4ccccc43)cc2)NC(c2ccccc2)NC1c1ccccc1
• InChI: InChI=1S/C42H31N3O/c1-3-13-28(14-4-1)35-27-36(44-42(43-35)30-15-5-2-6-16-30)29-23-25-31(26-24-29)45-37-20-10-7-17-32(37)40-34-19-9-12-22-39(34)46-41(40)33-18-8-11-21-38(33)45/h1-27,35,42-44H
• InChIKey: LYEIBMCBLWBVCI-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 40.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129311052) is 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is C1=C(c2ccc(N3c4ccccc4-c4oc5ccccc5c4-c4ccccc43)cc2)NC(c2ccccc2)NC1c1ccccc1.

What is the InChIKey of 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is LYEIBMCBLWBVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3O/c1-3-13-28(14-4-1)35-27-36(44-42(43-35)30-15-5-2-6-16-30)29-23-25-31(26-24-29)45-37-20-10-7-17-32(37)40-34-19-9-12-22-39(34)46-41(40)33-18-8-11-21-38(33)45/h1-27,35,42-44H.

What are the key properties of 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 593.73 g/mol, XLogP of 10.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129311052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).