2-[2-(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 167410566

About 2-[2-(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-[2-(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 167410566) has the molecular formula C63H37N3S and a molecular weight of 868.08 g/mol. Its IUPAC name is 2-[2-(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-[2-(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: 167410566
• Molecular Formula: C63H37N3S
• Molecular Weight: 868.08 g/mol
• Exact Mass: 867.27
• IUPAC Name: 2-[2-(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(-c3ccccc3-c3cc4ccccc4s3)n2)cc1
• InChI: InChI=1S/C63H37N3S/c1-2-12-43(13-3-1)61-64-62(66-63(65-61)53-21-6-5-20-49(53)56-37-45-14-4-7-25-55(45)67-56)47-19-8-18-44(34-47)38-26-28-39(29-27-38)48-35-46-33-32-42-16-10-23-51-50-22-9-15-40-30-31-41-17-11-24-52(59(41)57(40)50)54(36-48)60(46)58(42)51/h1-37H/b51-50-,54-52-
• InChIKey: VGXVMKQAAIZNNX-CGIAOOLESA-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-[2-(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-[2-(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 167410566) is 2-[2-(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-[2-(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-[2-(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(-c3ccccc3-c3cc4ccccc4s3)n2)cc1.

What is the InChIKey of 2-[2-(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 VGXVMKQAAIZNNX-CGIAOOLESA-N. The full InChI is InChI=1S/C63H37N3S/c1-2-12-43(13-3-1)61-64-62(66-63(65-61)53-21-6-5-20-49(53)56-37-45-14-4-7-25-55(45)67-56)47-19-8-18-44(34-47)38-26-28-39(29-27-38)48-35-46-33-32-42-16-10-23-51-50-22-9-15-40-30-31-41-17-11-24-52(59(41)57(40)50)54(36-48)60(46)58(42)51/h1-37H/b51-50-,54-52-.

What are the key properties of 2-[2-(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-[2-(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-[2-(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 167410566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).