9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole

C45H26N4OS — CID 162781376

About 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole

9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole (PubChem CID 162781376) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole.

Molecular Properties

• Compound Name: 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole
• PubChem CID: 162781376
• Molecular Formula: C45H26N4OS
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.18
• IUPAC Name: 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc6c(cc5c34)oc3cc(-n4c5ccccc5c5ccccc54)ccc36)n2)cc1
• InChI: InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)33-18-11-21-40-42(33)35-25-39-34(26-41(35)51-40)32-23-22-29(24-38(32)50-39)49-36-19-9-7-16-30(36)31-17-8-10-20-37(31)49/h1-26H
• InChIKey: KKJURJYQCHUVIW-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-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole?

The IUPAC name of 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole (CID 162781376) is 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole.

What is the SMILES notation for 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole?

The canonical SMILES for 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4sc5cc6c(cc5c34)oc3cc(-n4c5ccccc5c5ccccc54)ccc36)n2)cc1.

What is the InChIKey of 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole?

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

What are the key properties of 9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole?

9-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-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-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-7-yl]carbazole is sourced from PubChem (CID 162781376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).