2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine

C63H37N3S — CID 167410751

About 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine

2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 167410751) has the molecular formula C63H37N3S and a molecular weight of 868.08 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 167410751
• Molecular Formula: C63H37N3S
• Molecular Weight: 868.08 g/mol
• Exact Mass: 867.27
• IUPAC Name: 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)c3)nc(-c3cccc(-c4cc5ccccc5s4)c3)n2)cc1
• InChI: InChI=1S/C63H37N3S/c1-2-11-43(12-3-1)61-64-62(66-63(65-61)49-20-7-18-45(34-49)56-37-46-13-4-5-24-55(46)67-56)48-19-6-17-44(33-48)38-25-27-39(28-26-38)50-35-47-32-31-42-15-9-22-52-51-21-8-14-40-29-30-41-16-10-23-53(59(41)57(40)51)54(36-50)60(47)58(42)52/h1-37H/b52-51-,54-53-
• InChIKey: ZZVISEXFURQCMH-IJNHWBTQSA-N
• XLogP: 17.45
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.08
LogP ≤ 5	17.45
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 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine (CID 167410751) is 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)c3)nc(-c3cccc(-c4cc5ccccc5s4)c3)n2)cc1.

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

The InChIKey is ZZVISEXFURQCMH-IJNHWBTQSA-N. The full InChI is InChI=1S/C63H37N3S/c1-2-11-43(12-3-1)61-64-62(66-63(65-61)49-20-7-18-45(34-49)56-37-46-13-4-5-24-55(46)67-56)48-19-6-17-44(33-48)38-25-27-39(28-26-38)50-35-47-32-31-42-15-9-22-52-51-21-8-14-40-29-30-41-16-10-23-53(59(41)57(40)51)54(36-50)60(47)58(42)52/h1-37H/b52-51-,54-53-.

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

2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 868.08 g/mol, XLogP of 17.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzothiophen-2-yl)phenyl]-4-[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)phenyl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167410751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).