9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole

C45H26N4OS — CID 146294792

About 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole

9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole (PubChem CID 146294792) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole.

Molecular Properties

• Compound Name: 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole
• PubChem CID: 146294792
• Molecular Formula: C45H26N4OS
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.18
• IUPAC Name: 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccc5oc6ccccc6c5c34)n2)cc1
• InChI: InChI=1S/C45H26N4OS/c1-3-13-27(14-4-1)43-46-44(28-15-5-2-6-16-28)48-45(47-43)34-26-29(49-35-20-10-7-17-30(35)31-18-8-11-21-36(31)49)25-33-41-39(51-42(33)34)24-23-38-40(41)32-19-9-12-22-37(32)50-38/h1-26H
• InChIKey: IQDKPRDHVFYJKE-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

The IUPAC name of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole (CID 146294792) is 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole.

What is the SMILES notation for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

The canonical SMILES for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccc5oc6ccccc6c5c34)n2)cc1.

What is the InChIKey of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

The InChIKey is IQDKPRDHVFYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-13-27(14-4-1)43-46-44(28-15-5-2-6-16-28)48-45(47-43)34-26-29(49-35-20-10-7-17-30(35)31-18-8-11-21-36(31)49)25-33-41-39(51-42(33)34)24-23-38-40(41)32-19-9-12-22-37(32)50-38/h1-26H.

What are the key properties of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole?

9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole has a molecular weight of 670.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl]carbazole is sourced from PubChem (CID 146294792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).