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

C61H36N4 — CID 167412187

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

9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (PubChem CID 167412187) has the molecular formula C61H36N4 and a molecular weight of 824.99 g/mol. Its IUPAC name is 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 167412187
• Molecular Formula: C61H36N4
• Molecular Weight: 824.99 g/mol
• Exact Mass: 824.29
• IUPAC Name: 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1
• InChI: InChI=1S/C61H36N4/c1-2-13-40(14-3-1)59-62-60(64-61(63-59)65-53-27-6-4-22-47(53)48-23-5-7-28-54(48)65)45-21-9-19-42(34-45)41-18-8-20-43(33-41)46-35-44-32-31-39-16-11-25-50-49-24-10-15-37-29-30-38-17-12-26-51(57(38)55(37)49)52(36-46)58(44)56(39)50/h1-36H/b50-49-,52-51-
• InChIKey: FUMYSCSYQFAVHS-FQHRVBOESA-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 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole (CID 167412187) is 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)c3)nc(-n3c4ccccc4c4ccccc43)n2)cc1.

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

The InChIKey is FUMYSCSYQFAVHS-FQHRVBOESA-N. The full InChI is InChI=1S/C61H36N4/c1-2-13-40(14-3-1)59-62-60(64-61(63-59)65-53-27-6-4-22-47(53)48-23-5-7-28-54(48)65)45-21-9-19-42(34-45)41-18-8-20-43(33-41)46-35-44-32-31-39-16-11-25-50-49-24-10-15-37-29-30-38-17-12-26-51(57(38)55(37)49)52(36-46)58(44)56(39)50/h1-36H/b50-49-,52-51-.

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

9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole 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 9-[4-[3-[3-(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]phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 167412187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).