3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole

C59H42N5+ — CID 163658242

About 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole

3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole (PubChem CID 163658242) has the molecular formula C59H42N5+ and a molecular weight of 821.02 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole
• PubChem CID: 163658242
• Molecular Formula: C59H42N5+
• Molecular Weight: 821.02 g/mol
• Exact Mass: 820.34
• IUPAC Name: 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole
• SMILES: c1ccc(-c2cccc(C3=NC(c4cccc(-n5c6cc(-n7c8ccccc8c8ccccc87)ccc6c6cc7ccccc7cc65)c4)[NH2+]C(c4ccc5ccccc5c4)N3)c2)cc1
• InChI: InChI=1S/C59H41N5/c1-2-14-38(15-3-1)41-20-12-21-44(32-41)57-60-58(62-59(61-57)46-29-28-39-16-4-5-17-40(39)33-46)45-22-13-23-47(34-45)64-55-36-43-19-7-6-18-42(43)35-52(55)51-31-30-48(37-56(51)64)63-53-26-10-8-24-49(53)50-25-9-11-27-54(50)63/h1-37,58-59,62H,(H,60,61)/p+1
• InChIKey: ISCFMBIPUZVQGV-UHFFFAOYSA-O
• XLogP: 13.16
• TPSA: 50.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.02
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole?

The IUPAC name of 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole (CID 163658242) is 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole?

The canonical SMILES for 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole is c1ccc(-c2cccc(C3=NC(c4cccc(-n5c6cc(-n7c8ccccc8c8ccccc87)ccc6c6cc7ccccc7cc65)c4)[NH2+]C(c4ccc5ccccc5c4)N3)c2)cc1.

What is the InChIKey of 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole?

The InChIKey is ISCFMBIPUZVQGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H41N5/c1-2-14-38(15-3-1)41-20-12-21-44(32-41)57-60-58(62-59(61-57)46-29-28-39-16-4-5-17-40(39)33-46)45-22-13-23-47(34-45)64-55-36-43-19-7-6-18-42(43)35-52(55)51-31-30-48(37-56(51)64)63-53-26-10-8-24-49(53)50-25-9-11-27-54(50)63/h1-37,58-59,62H,(H,60,61)/p+1.

What are the key properties of 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole?

3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole has a molecular weight of 821.02 g/mol, XLogP of 13.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 163658242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).