9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole

C45H26N4S2 — CID 146664398

About 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole

9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole (PubChem CID 146664398) has the molecular formula C45H26N4S2 and a molecular weight of 686.87 g/mol. Its IUPAC name is 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole.

Molecular Properties

• Compound Name: 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole
• PubChem CID: 146664398
• Molecular Formula: C45H26N4S2
• Molecular Weight: 686.87 g/mol
• Exact Mass: 686.16
• IUPAC Name: 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(ccc6sc7cc(-n8c9ccccc9c9ccccc98)ccc7c65)c4c3)n2)cc1
• InChI: InChI=1S/C45H26N4S2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-23-38-35(25-29)33-22-24-39-41(42(33)51-38)34-21-20-30(26-40(34)50-39)49-36-17-9-7-15-31(36)32-16-8-10-18-37(32)49/h1-26H
• InChIKey: PXNOAIMVXDJLTA-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	12.71
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)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole?

The IUPAC name of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole (CID 146664398) is 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole.

What is the SMILES notation for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole?

The canonical SMILES for 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(ccc6sc7cc(-n8c9ccccc9c9ccccc98)ccc7c65)c4c3)n2)cc1.

What is the InChIKey of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole?

The InChIKey is PXNOAIMVXDJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-23-38-35(25-29)33-22-24-39-41(42(33)51-38)34-21-20-30(26-40(34)50-39)49-36-17-9-7-15-31(36)32-16-8-10-18-37(32)49/h1-26H.

What are the key properties of 9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole?

9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole has a molecular weight of 686.87 g/mol, XLogP of 12.71, 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)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole is sourced from PubChem (CID 146664398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).