3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

C61H36N4 — CID 167412223

About 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole

3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 167412223) has the molecular formula C61H36N4 and a molecular weight of 824.99 g/mol. Its IUPAC name is 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
• PubChem CID: 167412223
• Molecular Formula: C61H36N4
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.29
• IUPAC Name: 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C61H36N4/c1-3-13-37(14-4-1)41-18-9-19-43(33-41)59-62-60(44-31-32-54-51(35-44)47-22-7-8-26-53(47)65(54)46-20-5-2-6-21-46)64-61(63-59)45-34-42-30-29-40-16-11-24-49-48-23-10-15-38-27-28-39-17-12-25-50(57(39)55(38)48)52(36-45)58(42)56(40)49/h1-36H/b49-48-,52-50-
• InChIKey: MXYGAXRHBVJCGK-MADYSRRZSA-N
• XLogP: 15.99
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.99
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 167412223) is 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is c1ccc(-c2cccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The InChIKey is MXYGAXRHBVJCGK-MADYSRRZSA-N. The full InChI is InChI=1S/C61H36N4/c1-3-13-37(14-4-1)41-18-9-19-43(33-41)59-62-60(44-31-32-54-51(35-44)47-22-7-8-26-53(47)65(54)46-20-5-2-6-21-46)64-61(63-59)45-34-42-30-29-40-16-11-24-49-48-23-10-15-38-27-28-39-17-12-25-50(57(39)55(38)48)52(36-45)58(42)56(40)49/h1-36H/b49-48-,52-50-.

What are the key properties of 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole?

3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 824.99 g/mol, XLogP of 15.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 167412223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).