2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C45H27N3OS — CID 130288916

About 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 130288916) has the molecular formula C45H27N3OS and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 130288916
• Molecular Formula: C45H27N3OS
• Molecular Weight: 657.80 g/mol
• Exact Mass: 657.19
• IUPAC Name: 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)oc5ccc7c8ccccc8sc7c56)c4)cc3)n2)cc1
• InChI: InChI=1S/C45H27N3OS/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)31-20-18-28(19-21-31)32-14-9-15-33(26-32)34-22-23-37-39(27-34)49-38-25-24-36-35-16-7-8-17-40(35)50-42(36)41(37)38/h1-27H
• InChIKey: OROWCTUMLPWLCD-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.80
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 130288916) is 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5ccc6c(c5)oc5ccc7c8ccccc8sc7c56)c4)cc3)n2)cc1.

What is the InChIKey of 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is OROWCTUMLPWLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)31-20-18-28(19-21-31)32-14-9-15-33(26-32)34-22-23-37-39(27-34)49-38-25-24-36-35-16-7-8-17-40(35)50-42(36)41(37)38/h1-27H.

What are the key properties of 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 657.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 130288916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).