9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole

C54H35N5 — CID 121450167

About 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole

9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 121450167) has the molecular formula C54H35N5 and a molecular weight of 753.91 g/mol. Its IUPAC name is 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 121450167
• Molecular Formula: C54H35N5
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.29
• IUPAC Name: 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole
• SMILES: CC1(C)c2ccc(-c3nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C54H35N5/c1-54(2)45-28-27-32(29-43(45)44-30-41-35-17-5-3-15-33(35)34-16-4-6-18-36(34)42(41)31-46(44)54)51-55-52(58-47-23-11-7-19-37(47)38-20-8-12-24-48(38)58)57-53(56-51)59-49-25-13-9-21-39(49)40-22-10-14-26-50(40)59/h3-31H,1-2H3
• InChIKey: PZYPYAFELWHCGF-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole (CID 121450167) is 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole is CC1(C)c2ccc(-c3nc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole?

The InChIKey is PZYPYAFELWHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5/c1-54(2)45-28-27-32(29-43(45)44-30-41-35-17-5-3-15-33(35)34-16-4-6-18-36(34)42(41)31-46(44)54)51-55-52(58-47-23-11-7-19-37(47)38-20-8-12-24-48(38)58)57-53(56-51)59-49-25-13-9-21-39(49)40-22-10-14-26-50(40)59/h3-31H,1-2H3.

What are the key properties of 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole?

9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 753.91 g/mol, XLogP of 13.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-carbazol-9-yl-6-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 121450167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).