3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C61H36N4 — CID 167410883

About 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 167410883) has the molecular formula C61H36N4 and a molecular weight of 824.99 g/mol. Its IUPAC name is 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
• PubChem CID: 167410883
• Molecular Formula: C61H36N4
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.29
• IUPAC Name: 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C61H36N4/c1-3-14-40(15-4-1)59-62-60(42-32-33-54-51(35-42)46-22-9-10-27-53(46)65(54)44-19-5-2-6-20-44)64-61(63-59)50-23-8-7-21-45(50)43-34-41-31-30-39-17-12-25-48-47-24-11-16-37-28-29-38-18-13-26-49(57(38)55(37)47)52(36-43)58(41)56(39)48/h1-36H/b48-47-,52-49-
• InChIKey: DAWRGKHSHCFXCR-WPNAAQCBSA-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-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 167410883) is 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The InChIKey is DAWRGKHSHCFXCR-WPNAAQCBSA-N. The full InChI is InChI=1S/C61H36N4/c1-3-14-40(15-4-1)59-62-60(42-32-33-54-51(35-42)46-22-9-10-27-53(46)65(54)44-19-5-2-6-20-44)64-61(63-59)50-23-8-7-21-45(50)43-34-41-31-30-39-17-12-25-48-47-24-11-16-37-28-29-38-18-13-26-49(57(38)55(37)47)52(36-43)58(41)56(39)48/h1-36H/b48-47-,52-49-.

What are the key properties of 3-[4-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

3-[4-[2-(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)phenyl]-6-phenyl-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-[2-(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)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 167410883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).